Molecule SMILES: CC12CC1COCO2
Rotational constants A, B, C (GHz): 3.41566, 2.04919, 1.63164
Dipole moment mu (Debye): 1.6153
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 853.7899
Zero-point vibrational energy (Hartree): 0.154789
Internal energy at 0 K (Hartree): -384.924399
Internal energy at 298.15 K (Hartree): -384.917197
Enthalpy at 298.15 K (Hartree): -384.916253
Free energy at 298.15 K (Hartree): -384.955457
Heat capacity at 298.15 K (cal/mol K): 28.279
Atomization energy at 0 K (kcal/mol): -1701.7284794111
Atomization energy at 298.15 K (kcal/mol): -1713.206874039
Atomization enthalpy at 298.15 K (kcal/mol): -1723.283413561
Atomization free energy at 298.15 K (kcal/mol): -1580.8338504891