Molecule SMILES: CC1C(=O)C2(O)CC12O
Rotational constants A, B, C (GHz): 1.97116, 1.83107, 1.16483
Dipole moment mu (Debye): 3.63
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1083.3282
Zero-point vibrational energy (Hartree): 0.132644
Internal energy at 0 K (Hartree): -458.941513
Internal energy at 298.15 K (Hartree): -458.932158
Enthalpy at 298.15 K (Hartree): -458.931214
Free energy at 298.15 K (Hartree): -458.975271
Heat capacity at 298.15 K (cal/mol K): 34.394
Atomization energy at 0 K (kcal/mol): -1672.2863846401
Atomization energy at 298.15 K (kcal/mol): -1681.525199647
Atomization enthalpy at 298.15 K (kcal/mol): -1691.008115655
Atomization free energy at 298.15 K (kcal/mol): -1557.0738497131