Molecule SMILES: CC1(O)CC11CC2CC12
Rotational constants A, B, C (GHz): 2.89326, 1.34091, 1.21821
Dipole moment mu (Debye): 1.1985
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1143.8862
Zero-point vibrational energy (Hartree): 0.181309
Internal energy at 0 K (Hartree): -387.044223
Internal energy at 298.15 K (Hartree): -387.035399
Enthalpy at 298.15 K (Hartree): -387.034455
Free energy at 298.15 K (Hartree): -387.077145
Heat capacity at 298.15 K (cal/mol K): 35.054
Atomization energy at 0 K (kcal/mol): -2009.404299728
Atomization energy at 298.15 K (kcal/mol): -2022.531788008
Atomization enthalpy at 298.15 K (kcal/mol): -2034.386688036
Atomization free energy at 298.15 K (kcal/mol): -1867.437291077