Molecule SMILES: CC1=C([O-])C(C[NH3+])=CO1
Rotational constants A, B, C (GHz): 3.0249, 1.29033, 0.94107
Dipole moment mu (Debye): 3.3206
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1243.4001
Zero-point vibrational energy (Hartree): 0.148571
Internal energy at 0 K (Hartree): -439.11385
Internal energy at 298.15 K (Hartree): -439.105012
Enthalpy at 298.15 K (Hartree): -439.104068
Free energy at 298.15 K (Hartree): -439.147306
Heat capacity at 298.15 K (cal/mol K): 33.008
Atomization energy at 0 K (kcal/mol): -1768.1584646781
Atomization energy at 298.15 K (kcal/mol): -1778.610254582
Atomization enthalpy at 298.15 K (kcal/mol): -1788.686166595
Atomization free energy at 298.15 K (kcal/mol): -1646.0188579001