Molecule SMILES: CC1CC(=O)COC1C
Rotational constants A, B, C (GHz): 2.69271, 1.33968, 1.06307
Dipole moment mu (Debye): 2.9446
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1206.2784
Zero-point vibrational energy (Hartree): 0.182102
Internal energy at 0 K (Hartree): -424.259039
Internal energy at 298.15 K (Hartree): -424.249933
Enthalpy at 298.15 K (Hartree): -424.248989
Free energy at 298.15 K (Hartree): -424.29265
Heat capacity at 298.15 K (cal/mol K): 34.726
Atomization energy at 0 K (kcal/mol): -2007.527420309
Atomization energy at 298.15 K (kcal/mol): -2020.477323542
Atomization enthalpy at 298.15 K (kcal/mol): -2032.3322235701
Atomization free energy at 298.15 K (kcal/mol): -1865.736741687