Molecule SMILES: [NH3+]CC1=C([O-])ON=C1O
Rotational constants A, B, C (GHz): 2.45157, 1.58217, 0.9823
Dipole moment mu (Debye): 4.9734
Isotropic polarizability alpha (Bohr^3): 63.83
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1125.472
Zero-point vibrational energy (Hartree): 0.114209
Internal energy at 0 K (Hartree): -491.07904
Internal energy at 298.15 K (Hartree): -491.07116
Enthalpy at 298.15 K (Hartree): -491.070216
Free energy at 298.15 K (Hartree): -491.111475
Heat capacity at 298.15 K (cal/mol K): 29.729
Atomization energy at 0 K (kcal/mol): -1461.3774721951
Atomization energy at 298.15 K (kcal/mol): -1469.7635024711
Atomization enthalpy at 298.15 K (kcal/mol): -1478.0604264691
Atomization free energy at 298.15 K (kcal/mol): -1358.0894907951