Molecule SMILES: CC1C2C3CC1(C)C23O
Rotational constants A, B, C (GHz): 2.34529, 1.62112, 1.3686
Dipole moment mu (Debye): 1.3377
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1079.6935
Zero-point vibrational energy (Hartree): 0.181505
Internal energy at 0 K (Hartree): -387.043685
Internal energy at 298.15 K (Hartree): -387.034799
Enthalpy at 298.15 K (Hartree): -387.033855
Free energy at 298.15 K (Hartree): -387.076446
Heat capacity at 298.15 K (cal/mol K): 35.082
Atomization energy at 0 K (kcal/mol): -2009.066699886
Atomization energy at 298.15 K (kcal/mol): -2022.1552826081
Atomization enthalpy at 298.15 K (kcal/mol): -2034.010182636
Atomization free energy at 298.15 K (kcal/mol): -1866.998662286