Molecule SMILES: CC(=O)C1CC11CCO1
Rotational constants A, B, C (GHz): 3.15986, 1.08941, 1.05865
Dipole moment mu (Debye): 1.2866
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1250.0216
Zero-point vibrational energy (Hartree): 0.157253
Internal energy at 0 K (Hartree): -423.017357
Internal energy at 298.15 K (Hartree): -423.008265
Enthalpy at 298.15 K (Hartree): -423.00732
Free energy at 298.15 K (Hartree): -423.051894
Heat capacity at 298.15 K (cal/mol K): 33.121
Atomization energy at 0 K (kcal/mol): -1856.2124100851
Atomization energy at 298.15 K (kcal/mol): -1867.3939929561
Atomization enthalpy at 298.15 K (kcal/mol): -1878.062273465
Atomization free energy at 298.15 K (kcal/mol): -1728.373766569