Molecule SMILES: CCC12CC1(C)C1OC21
Rotational constants A, B, C (GHz): 2.41691, 1.46549, 1.18272
Dipole moment mu (Debye): 1.8105
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1171.0125
Zero-point vibrational energy (Hartree): 0.181207
Internal energy at 0 K (Hartree): -387.04422
Internal energy at 298.15 K (Hartree): -387.035205
Enthalpy at 298.15 K (Hartree): -387.034261
Free energy at 298.15 K (Hartree): -387.077794
Heat capacity at 298.15 K (cal/mol K): 34.535
Atomization energy at 0 K (kcal/mol): -2009.4024172011
Atomization energy at 298.15 K (kcal/mol): -2022.4100512621
Atomization enthalpy at 298.15 K (kcal/mol): -2034.26495129
Atomization free energy at 298.15 K (kcal/mol): -1867.8445444181