Molecule SMILES: ON=C1C2CC1C2C=O
Rotational constants A, B, C (GHz): 2.53482, 1.28483, 0.98692
Dipole moment mu (Debye): 2.6396
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1189.2503
Zero-point vibrational energy (Hartree): 0.123164
Internal energy at 0 K (Hartree): -437.78567
Internal energy at 298.15 K (Hartree): -437.777611
Enthalpy at 298.15 K (Hartree): -437.776666
Free energy at 298.15 K (Hartree): -437.818698
Heat capacity at 298.15 K (cal/mol K): 30.057
Atomization energy at 0 K (kcal/mol): -1562.565180972
Atomization energy at 298.15 K (kcal/mol): -1571.728694899
Atomization enthalpy at 298.15 K (kcal/mol): -1580.617987393
Atomization free energy at 298.15 K (kcal/mol): -1453.527962114