Molecule SMILES: CC1CC1(CO)C1CO1
Rotational constants A, B, C (GHz): 1.7969, 1.52541, 1.0409
Dipole moment mu (Debye): 2.8849
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1259.9623
Zero-point vibrational energy (Hartree): 0.180637
Internal energy at 0 K (Hartree): -424.183907
Internal energy at 298.15 K (Hartree): -424.174002
Enthalpy at 298.15 K (Hartree): -424.173058
Free energy at 298.15 K (Hartree): -424.218832
Heat capacity at 298.15 K (cal/mol K): 36.306
Atomization energy at 0 K (kcal/mol): -1960.381414121
Atomization energy at 298.15 K (kcal/mol): -1972.829937663
Atomization enthalpy at 298.15 K (kcal/mol): -1984.6848376911
Atomization free energy at 298.15 K (kcal/mol): -1819.4152823251