Molecule SMILES: CC1CC(O)(CO)C1=O
Rotational constants A, B, C (GHz): 2.71138, 1.23622, 1.06365
Dipole moment mu (Debye): 2.2154
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1213.9086
Zero-point vibrational energy (Hartree): 0.157166
Internal energy at 0 K (Hartree): -460.16834
Internal energy at 298.15 K (Hartree): -460.15875
Enthalpy at 298.15 K (Hartree): -460.157806
Free energy at 298.15 K (Hartree): -460.202896
Heat capacity at 298.15 K (cal/mol K): 35.306
Atomization energy at 0 K (kcal/mol): -1814.2797486691
Atomization energy at 298.15 K (kcal/mol): -1825.148204549
Atomization enthalpy at 298.15 K (kcal/mol): -1835.817112567
Atomization free energy at 298.15 K (kcal/mol): -1686.197004152