Molecule SMILES: C(C1CC1)C1C2CC1O2
Rotational constants A, B, C (GHz): 4.73612, 0.83256, 0.79868
Dipole moment mu (Debye): 2.0072
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1504.4659
Zero-point vibrational energy (Hartree): 0.182956
Internal energy at 0 K (Hartree): -387.000199
Internal energy at 298.15 K (Hartree): -386.992022
Enthalpy at 298.15 K (Hartree): -386.991077
Free energy at 298.15 K (Hartree): -387.033888
Heat capacity at 298.15 K (cal/mol K): 31.855
Atomization energy at 0 K (kcal/mol): -1981.7788435121
Atomization energy at 298.15 K (kcal/mol): -1995.3123301151
Atomization enthalpy at 298.15 K (kcal/mol): -2007.166602634
Atomization free energy at 298.15 K (kcal/mol): -1840.2931342641