Molecule SMILES: CC1(O)C2CC1C1CC21
Rotational constants A, B, C (GHz): 2.79058, 1.80393, 1.4274
Dipole moment mu (Debye): 1.49
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 998.2125
Zero-point vibrational energy (Hartree): 0.183996
Internal energy at 0 K (Hartree): -387.042711
Internal energy at 298.15 K (Hartree): -387.034957
Enthalpy at 298.15 K (Hartree): -387.034013
Free energy at 298.15 K (Hartree): -387.074164
Heat capacity at 298.15 K (cal/mol K): 32.741
Atomization energy at 0 K (kcal/mol): -2008.45550612
Atomization energy at 298.15 K (kcal/mol): -2022.25442903
Atomization enthalpy at 298.15 K (kcal/mol): -2034.109329058
Atomization free energy at 298.15 K (kcal/mol): -1865.566686748