Molecule SMILES: OC1CC1CC=O
Rotational constants A, B, C (GHz): 5.88358, 1.42951, 1.34108
Dipole moment mu (Debye): 3.195
Isotropic polarizability alpha (Bohr^3): 57.96
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 900.9011
Zero-point vibrational energy (Hartree): 0.123081
Internal energy at 0 K (Hartree): -345.640072
Internal energy at 298.15 K (Hartree): -345.632412
Enthalpy at 298.15 K (Hartree): -345.631468
Free energy at 298.15 K (Hartree): -345.672881
Heat capacity at 298.15 K (cal/mol K): 26.687
Atomization energy at 0 K (kcal/mol): -1427.50139883
Atomization energy at 298.15 K (kcal/mol): -1436.026108595
Atomization enthalpy at 298.15 K (kcal/mol): -1444.324287611
Atomization free energy at 298.15 K (kcal/mol): -1330.203618344