Molecule SMILES: O=CC1C2OC1C2C=O
Rotational constants A, B, C (GHz): 2.78323, 1.27699, 0.97903
Dipole moment mu (Debye): 3.5967
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1159.8888
Zero-point vibrational energy (Hartree): 0.110059
Internal energy at 0 K (Hartree): -457.692362
Internal energy at 298.15 K (Hartree): -457.684411
Enthalpy at 298.15 K (Hartree): -457.683467
Free energy at 298.15 K (Hartree): -457.725695
Heat capacity at 298.15 K (cal/mol K): 28.491
Atomization energy at 0 K (kcal/mol): -1516.2845096951
Atomization energy at 298.15 K (kcal/mol): -1524.6272418501
Atomization enthalpy at 298.15 K (kcal/mol): -1532.9241658481
Atomization free energy at 298.15 K (kcal/mol): -1414.176245215