Molecule SMILES: O=C1C2OC(C=C2)C1=O
Rotational constants A, B, C (GHz): 2.58809, 2.02996, 1.51739
Dipole moment mu (Debye): 4.1724
Isotropic polarizability alpha (Bohr^3): 62.88
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0809
HOMO-LUMO gap (Hartree): 0.1417
Electronic spatial extent r2 (Bohr^2): 855.3137
Zero-point vibrational energy (Hartree): 0.089949
Internal energy at 0 K (Hartree): -456.567587
Internal energy at 298.15 K (Hartree): -456.561089
Enthalpy at 298.15 K (Hartree): -456.560145
Free energy at 298.15 K (Hartree): -456.598554
Heat capacity at 298.15 K (cal/mol K): 25.139
Atomization energy at 0 K (kcal/mol): -1438.3296941341
Atomization energy at 298.15 K (kcal/mol): -1445.807091378
Atomization enthalpy at 298.15 K (kcal/mol): -1452.918023366
Atomization free energy at 298.15 K (kcal/mol): -1348.107705132