Molecule SMILES: CC1C2CC3(CC3)C12O
Rotational constants A, B, C (GHz): 2.27443, 1.5539, 1.34673
Dipole moment mu (Debye): 1.237
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1103.3486
Zero-point vibrational energy (Hartree): 0.18146
Internal energy at 0 K (Hartree): -387.044384
Internal energy at 298.15 K (Hartree): -387.035375
Enthalpy at 298.15 K (Hartree): -387.034431
Free energy at 298.15 K (Hartree): -387.077454
Heat capacity at 298.15 K (cal/mol K): 35.31
Atomization energy at 0 K (kcal/mol): -2009.505328677
Atomization energy at 298.15 K (kcal/mol): -2022.5167277921
Atomization enthalpy at 298.15 K (kcal/mol): -2034.37162782
Atomization free energy at 298.15 K (kcal/mol): -1867.6311913581