Molecule SMILES: CC1(O)C2C1C(=O)C2O
Rotational constants A, B, C (GHz): 2.93241, 1.23801, 1.11579
Dipole moment mu (Debye): 2.7426
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1137.3779
Zero-point vibrational energy (Hartree): 0.133241
Internal energy at 0 K (Hartree): -458.938905
Internal energy at 298.15 K (Hartree): -458.930005
Enthalpy at 298.15 K (Hartree): -458.929061
Free energy at 298.15 K (Hartree): -458.972156
Heat capacity at 298.15 K (cal/mol K): 33.677
Atomization energy at 0 K (kcal/mol): -1670.6498411681
Atomization energy at 298.15 K (kcal/mol): -1680.1741727701
Atomization enthalpy at 298.15 K (kcal/mol): -1689.657088778
Atomization free energy at 298.15 K (kcal/mol): -1555.119159178