Molecule SMILES: OC(CC1CC1)C=O
Rotational constants A, B, C (GHz): 5.53669, 1.02293, 0.93085
Dipole moment mu (Debye): 2.1693
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1243.0655
Zero-point vibrational energy (Hartree): 0.152091
Internal energy at 0 K (Hartree): -384.934021
Internal energy at 298.15 K (Hartree): -384.925459
Enthalpy at 298.15 K (Hartree): -384.924515
Free energy at 298.15 K (Hartree): -384.967801
Heat capacity at 298.15 K (cal/mol K): 30.967
Atomization energy at 0 K (kcal/mol): -1707.766371009
Atomization energy at 298.15 K (kcal/mol): -1718.3913533971
Atomization enthalpy at 298.15 K (kcal/mol): -1728.467892919
Atomization free energy at 298.15 K (kcal/mol): -1588.5798215851