Molecule SMILES: CC12CC(O1)C21CCC1
Rotational constants A, B, C (GHz): 2.82918, 1.40878, 1.32779
Dipole moment mu (Debye): 1.8188
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1104.0273
Zero-point vibrational energy (Hartree): 0.181839
Internal energy at 0 K (Hartree): -387.019722
Internal energy at 298.15 K (Hartree): -387.011349
Enthalpy at 298.15 K (Hartree): -387.010404
Free energy at 298.15 K (Hartree): -387.05248
Heat capacity at 298.15 K (cal/mol K): 33.106
Atomization energy at 0 K (kcal/mol): -1994.0297017191
Atomization energy at 298.15 K (kcal/mol): -2007.4401965581
Atomization enthalpy at 298.15 K (kcal/mol): -2019.294469077
Atomization free energy at 298.15 K (kcal/mol): -1851.959781592