Molecule SMILES: CCC12CC3(O)CC1C23
Rotational constants A, B, C (GHz): 3.70454, 1.13955, 1.07067
Dipole moment mu (Debye): 1.0846
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1232.767
Zero-point vibrational energy (Hartree): 0.181838
Internal energy at 0 K (Hartree): -387.04654
Internal energy at 298.15 K (Hartree): -387.037794
Enthalpy at 298.15 K (Hartree): -387.03685
Free energy at 298.15 K (Hartree): -387.079665
Heat capacity at 298.15 K (cal/mol K): 34.354
Atomization energy at 0 K (kcal/mol): -2010.858238081
Atomization energy at 298.15 K (kcal/mol): -2024.0346720631
Atomization enthalpy at 298.15 K (kcal/mol): -2035.889572091
Atomization free energy at 298.15 K (kcal/mol): -1869.018613757