Molecule SMILES: CC12CC1C1CCC21O
Rotational constants A, B, C (GHz): 2.44635, 1.81081, 1.34717
Dipole moment mu (Debye): 1.065
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1045.1254
Zero-point vibrational energy (Hartree): 0.182173
Internal energy at 0 K (Hartree): -387.042441
Internal energy at 298.15 K (Hartree): -387.034073
Enthalpy at 298.15 K (Hartree): -387.033129
Free energy at 298.15 K (Hartree): -387.074524
Heat capacity at 298.15 K (cal/mol K): 34.227
Atomization energy at 0 K (kcal/mol): -2008.2860786901
Atomization energy at 298.15 K (kcal/mol): -2021.6997110741
Atomization enthalpy at 298.15 K (kcal/mol): -2033.554611102
Atomization free energy at 298.15 K (kcal/mol): -1865.7925899881