Molecule SMILES: CC1(O)C(=O)C2CC12O
Rotational constants A, B, C (GHz): 2.13078, 1.75672, 1.42877
Dipole moment mu (Debye): 1.6209
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 996.723
Zero-point vibrational energy (Hartree): 0.133577
Internal energy at 0 K (Hartree): -458.950957
Internal energy at 298.15 K (Hartree): -458.942195
Enthalpy at 298.15 K (Hartree): -458.941251
Free energy at 298.15 K (Hartree): -458.983876
Heat capacity at 298.15 K (cal/mol K): 33.563
Atomization energy at 0 K (kcal/mol): -1678.2125796361
Atomization energy at 298.15 K (kcal/mol): -1687.8235074801
Atomization enthalpy at 298.15 K (kcal/mol): -1697.3064234881
Atomization free energy at 298.15 K (kcal/mol): -1562.4735646581