Molecule SMILES: [NH3+]CC1=C([O-])OC(O)=N1
Rotational constants A, B, C (GHz): 1.97939, 1.20958, 0.75376
Dipole moment mu (Debye): 2.6739
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0672
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1439.1284
Zero-point vibrational energy (Hartree): 0.109105
Internal energy at 0 K (Hartree): -491.128171
Internal energy at 298.15 K (Hartree): -491.117961
Enthalpy at 298.15 K (Hartree): -491.117017
Free energy at 298.15 K (Hartree): -491.164393
Heat capacity at 298.15 K (cal/mol K): 34.976
Atomization energy at 0 K (kcal/mol): -1492.2076168741
Atomization energy at 298.15 K (kcal/mol): -1499.1315511801
Atomization enthalpy at 298.15 K (kcal/mol): -1507.4284751781
Atomization free energy at 298.15 K (kcal/mol): -1391.2960120571