Molecule SMILES: CC1C(=O)C2OC12C
Rotational constants A, B, C (GHz): 3.10386, 1.95702, 1.50925
Dipole moment mu (Debye): 3.2038
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 884.0201
Zero-point vibrational energy (Hartree): 0.1282
Internal energy at 0 K (Hartree): -383.725714
Internal energy at 298.15 K (Hartree): -383.717794
Enthalpy at 298.15 K (Hartree): -383.71685
Free energy at 298.15 K (Hartree): -383.757763
Heat capacity at 298.15 K (cal/mol K): 29.141
Atomization energy at 0 K (kcal/mol): -1577.39447366
Atomization energy at 298.15 K (kcal/mol): -1586.645211338
Atomization enthalpy at 298.15 K (kcal/mol): -1595.5357588501
Atomization free energy at 298.15 K (kcal/mol): -1470.492667929