Molecule SMILES: [NH3+]CC1=CC([O-])=CO1
Rotational constants A, B, C (GHz): 5.67499, 0.84043, 0.73485
Dipole moment mu (Debye): 7.3182
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.1896
LUMO energy (Hartree): -0.1091
HOMO-LUMO gap (Hartree): 0.0805
Electronic spatial extent r2 (Bohr^2): 1495.7584
Zero-point vibrational energy (Hartree): 0.113196
Internal energy at 0 K (Hartree): -399.763237
Internal energy at 298.15 K (Hartree): -399.753055
Enthalpy at 298.15 K (Hartree): -399.752111
Free energy at 298.15 K (Hartree): -399.803094
Heat capacity at 298.15 K (cal/mol K): 32.998
Atomization energy at 0 K (kcal/mol): -1452.3363225231
Atomization energy at 298.15 K (kcal/mol): -1459.2784545901
Atomization enthalpy at 298.15 K (kcal/mol): -1467.5760060971
Atomization free energy at 298.15 K (kcal/mol): -1356.7114810311