Molecule SMILES: CC1(O)CC1C1(C)CC1
Rotational constants A, B, C (GHz): 2.65644, 1.12608, 1.07594
Dipole moment mu (Debye): 1.3361
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1301.5005
Zero-point vibrational energy (Hartree): 0.203519
Internal energy at 0 K (Hartree): -388.264564
Internal energy at 298.15 K (Hartree): -388.254542
Enthalpy at 298.15 K (Hartree): -388.253598
Free energy at 298.15 K (Hartree): -388.298906
Heat capacity at 298.15 K (cal/mol K): 39.086
Atomization energy at 0 K (kcal/mol): -2147.3276403831
Atomization energy at 298.15 K (kcal/mol): -2161.480478369
Atomization enthalpy at 298.15 K (kcal/mol): -2174.521370407
Atomization free energy at 298.15 K (kcal/mol): -1992.88073274