Molecule SMILES: CC12CC1C1(O)CC21C
Rotational constants A, B, C (GHz): 2.2931, 1.64992, 1.30583
Dipole moment mu (Debye): 0.8738
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1098.6887
Zero-point vibrational energy (Hartree): 0.180446
Internal energy at 0 K (Hartree): -387.024751
Internal energy at 298.15 K (Hartree): -387.015565
Enthalpy at 298.15 K (Hartree): -387.014621
Free energy at 298.15 K (Hartree): -387.057734
Heat capacity at 298.15 K (cal/mol K): 36.355
Atomization energy at 0 K (kcal/mol): -1997.18544448
Atomization energy at 298.15 K (kcal/mol): -2010.0857745021
Atomization enthalpy at 298.15 K (kcal/mol): -2021.94067453
Atomization free energy at 298.15 K (kcal/mol): -1855.256713878