Molecule SMILES: [NH3+]C1CC(C=C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.1437, 0.68346, 0.65208
Dipole moment mu (Debye): 1.3825
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1771.0773
Zero-point vibrational energy (Hartree): 0.140637
Internal energy at 0 K (Hartree): -439.142188
Internal energy at 298.15 K (Hartree): -439.129183
Enthalpy at 298.15 K (Hartree): -439.128238
Free energy at 298.15 K (Hartree): -439.187046
Heat capacity at 298.15 K (cal/mol K): 39.169
Atomization energy at 0 K (kcal/mol): -1785.9408147201
Atomization energy at 298.15 K (kcal/mol): -1793.7777746211
Atomization enthalpy at 298.15 K (kcal/mol): -1803.8530591251
Atomization free energy at 298.15 K (kcal/mol): -1670.9560655601