Molecule SMILES: [NH3+]C1CC=C(C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.33719, 1.05422, 0.89406
Dipole moment mu (Debye): 4.4448
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1306.118
Zero-point vibrational energy (Hartree): 0.148784
Internal energy at 0 K (Hartree): -439.128028
Internal energy at 298.15 K (Hartree): -439.119448
Enthalpy at 298.15 K (Hartree): -439.118504
Free energy at 298.15 K (Hartree): -439.161786
Heat capacity at 298.15 K (cal/mol K): 32.285
Atomization energy at 0 K (kcal/mol): -1777.0552872801
Atomization energy at 298.15 K (kcal/mol): -1787.6689745061
Atomization enthalpy at 298.15 K (kcal/mol): -1797.744886519
Atomization free energy at 298.15 K (kcal/mol): -1655.1051882201