Molecule SMILES: CC1C2OC2(C=O)C1=O
Rotational constants A, B, C (GHz): 3.17154, 1.30164, 1.01497
Dipole moment mu (Debye): 3.3357
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1141.4544
Zero-point vibrational energy (Hartree): 0.109382
Internal energy at 0 K (Hartree): -457.740534
Internal energy at 298.15 K (Hartree): -457.731983
Enthalpy at 298.15 K (Hartree): -457.731039
Free energy at 298.15 K (Hartree): -457.774213
Heat capacity at 298.15 K (cal/mol K): 30.14
Atomization energy at 0 K (kcal/mol): -1546.5128732431
Atomization energy at 298.15 K (kcal/mol): -1554.4790999981
Atomization enthalpy at 298.15 K (kcal/mol): -1562.7760239961
Atomization free energy at 298.15 K (kcal/mol): -1444.621726877