Molecule SMILES: [NH3+]CC1NC1C([O-])=O
Rotational constants A, B, C (GHz): 3.39683, 1.65593, 1.30764
Dipole moment mu (Debye): 6.8094
Isotropic polarizability alpha (Bohr^3): 61.71
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 942.7793
Zero-point vibrational energy (Hartree): 0.13231
Internal energy at 0 K (Hartree): -417.063064
Internal energy at 298.15 K (Hartree): -417.055503
Enthalpy at 298.15 K (Hartree): -417.054559
Free energy at 298.15 K (Hartree): -417.095162
Heat capacity at 298.15 K (cal/mol K): 28.039
Atomization energy at 0 K (kcal/mol): -1491.533672208
Atomization energy at 298.15 K (kcal/mol): -1501.0084305991
Atomization enthalpy at 298.15 K (kcal/mol): -1509.898978111
Atomization free energy at 298.15 K (kcal/mol): -1384.0464005801