Molecule SMILES: CC1(O)CC11CCC1
Rotational constants A, B, C (GHz): 3.32727, 1.65268, 1.48015
Dipole moment mu (Debye): 1.2169
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 971.1997
Zero-point vibrational energy (Hartree): 0.175779
Internal energy at 0 K (Hartree): -348.981307
Internal energy at 298.15 K (Hartree): -348.972772
Enthalpy at 298.15 K (Hartree): -348.971828
Free energy at 298.15 K (Hartree): -349.013908
Heat capacity at 298.15 K (cal/mol K): 32.836
Atomization energy at 0 K (kcal/mol): -1873.7719944321
Atomization energy at 298.15 K (kcal/mol): -1886.19165256
Atomization enthalpy at 298.15 K (kcal/mol): -1897.454184092
Atomization free energy at 298.15 K (kcal/mol): -1740.730673797