Molecule SMILES: CC1C(O)C2OC2C1=O
Rotational constants A, B, C (GHz): 2.4438, 1.71359, 1.25256
Dipole moment mu (Debye): 1.6427
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1015.1038
Zero-point vibrational energy (Hartree): 0.135597
Internal energy at 0 K (Hartree): -458.965221
Internal energy at 298.15 K (Hartree): -458.957053
Enthalpy at 298.15 K (Hartree): -458.956109
Free energy at 298.15 K (Hartree): -458.998024
Heat capacity at 298.15 K (cal/mol K): 30.971
Atomization energy at 0 K (kcal/mol): -1687.1633680121
Atomization energy at 298.15 K (kcal/mol): -1697.147036202
Atomization enthalpy at 298.15 K (kcal/mol): -1706.62995221
Atomization free energy at 298.15 K (kcal/mol): -1571.3515619901