Molecule SMILES: CC12CC(CC1)C21CO1
Rotational constants A, B, C (GHz): 2.27378, 1.84677, 1.46113
Dipole moment mu (Debye): 1.6826
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 1023.6617
Zero-point vibrational energy (Hartree): 0.183458
Internal energy at 0 K (Hartree): -387.064785
Internal energy at 298.15 K (Hartree): -387.056786
Enthalpy at 298.15 K (Hartree): -387.055841
Free energy at 298.15 K (Hartree): -387.096696
Heat capacity at 298.15 K (cal/mol K): 32.447
Atomization energy at 0 K (kcal/mol): -2022.307139786
Atomization energy at 298.15 K (kcal/mol): -2035.9523229911
Atomization enthalpy at 298.15 K (kcal/mol): -2047.80659551
Atomization free energy at 298.15 K (kcal/mol): -1879.7057195361