Molecule SMILES: CC([NH3+])C1=CC([O-])=CO1
Rotational constants A, B, C (GHz): 3.60443, 0.56716, 0.55438
Dipole moment mu (Debye): 7.8499
Isotropic polarizability alpha (Bohr^3): 95.7
HOMO energy (Hartree): -0.1827
LUMO energy (Hartree): -0.1038
HOMO-LUMO gap (Hartree): 0.0789
Electronic spatial extent r2 (Bohr^2): 2084.9076
Zero-point vibrational energy (Hartree): 0.141326
Internal energy at 0 K (Hartree): -439.058129
Internal energy at 298.15 K (Hartree): -439.046411
Enthalpy at 298.15 K (Hartree): -439.045467
Free energy at 298.15 K (Hartree): -439.098896
Heat capacity at 298.15 K (cal/mol K): 38.397
Atomization energy at 0 K (kcal/mol): -1733.1930356891
Atomization energy at 298.15 K (kcal/mol): -1741.8375996731
Atomization enthalpy at 298.15 K (kcal/mol): -1751.913511686
Atomization free energy at 298.15 K (kcal/mol): -1615.6411472101