Molecule SMILES: [NH3+]C1C=CCC1C([O-])=O
Rotational constants A, B, C (GHz): 2.70523, 1.42908, 1.02953
Dipole moment mu (Debye): 6.2828
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1143.9725
Zero-point vibrational energy (Hartree): 0.14977
Internal energy at 0 K (Hartree): -439.130656
Internal energy at 298.15 K (Hartree): -439.122553
Enthalpy at 298.15 K (Hartree): -439.121609
Free energy at 298.15 K (Hartree): -439.163952
Heat capacity at 298.15 K (cal/mol K): 30.834
Atomization energy at 0 K (kcal/mol): -1778.7043809321
Atomization energy at 298.15 K (kcal/mol): -1789.6173899511
Atomization enthalpy at 298.15 K (kcal/mol): -1799.693301964
Atomization free energy at 298.15 K (kcal/mol): -1656.4643727141