Molecule SMILES: CC1CC1C(CO)CO
Rotational constants A, B, C (GHz): 2.41283, 1.01156, 0.80965
Dipole moment mu (Debye): 3.1565
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1504.1566
Zero-point vibrational energy (Hartree): 0.204555
Internal energy at 0 K (Hartree): -425.406813
Internal energy at 298.15 K (Hartree): -425.396237
Enthalpy at 298.15 K (Hartree): -425.395293
Free energy at 298.15 K (Hartree): -425.442725
Heat capacity at 298.15 K (cal/mol K): 38.937
Atomization energy at 0 K (kcal/mol): -2099.9143153611
Atomization energy at 298.15 K (kcal/mol): -2113.7188858521
Atomization enthalpy at 298.15 K (kcal/mol): -2126.75977789
Atomization free energy at 298.15 K (kcal/mol): -1946.1965731761