Molecule SMILES: CC1(O)CC2CCC12
Rotational constants A, B, C (GHz): 3.55473, 1.75594, 1.56916
Dipole moment mu (Debye): 1.2285
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 920.6918
Zero-point vibrational energy (Hartree): 0.176723
Internal energy at 0 K (Hartree): -348.98049
Internal energy at 298.15 K (Hartree): -348.972514
Enthalpy at 298.15 K (Hartree): -348.971569
Free energy at 298.15 K (Hartree): -349.0128
Heat capacity at 298.15 K (cal/mol K): 31.442
Atomization energy at 0 K (kcal/mol): -1873.259319579
Atomization energy at 298.15 K (kcal/mol): -1886.029755238
Atomization enthalpy at 298.15 K (kcal/mol): -1897.291659261
Atomization free energy at 298.15 K (kcal/mol): -1740.035393825