Molecule SMILES: ON=C1C2CC2C1O
Rotational constants A, B, C (GHz): 3.62911, 1.86667, 1.40354
Dipole moment mu (Debye): 0.8025
Isotropic polarizability alpha (Bohr^3): 64.86
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 871.7481
Zero-point vibrational energy (Hartree): 0.118228
Internal energy at 0 K (Hartree): -399.718646
Internal energy at 298.15 K (Hartree): -399.711219
Enthalpy at 298.15 K (Hartree): -399.710275
Free energy at 298.15 K (Hartree): -399.750181
Heat capacity at 298.15 K (cal/mol K): 28.159
Atomization energy at 0 K (kcal/mol): -1424.355068704
Atomization energy at 298.15 K (kcal/mol): -1433.025988066
Atomization enthalpy at 298.15 K (kcal/mol): -1441.323539573
Atomization free energy at 298.15 K (kcal/mol): -1323.508097314