Molecule SMILES: OC1C(C=O)C1C=O
Rotational constants A, B, C (GHz): 2.73721, 1.52974, 1.17353
Dipole moment mu (Debye): 3.9121
Isotropic polarizability alpha (Bohr^3): 61.02
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1005.1124
Zero-point vibrational energy (Hartree): 0.104527
Internal energy at 0 K (Hartree): -419.667744
Internal energy at 298.15 K (Hartree): -419.65964
Enthalpy at 298.15 K (Hartree): -419.658696
Free energy at 298.15 K (Hartree): -419.70085
Heat capacity at 298.15 K (cal/mol K): 28.295
Atomization energy at 0 K (kcal/mol): -1404.6845440811
Atomization energy at 298.15 K (kcal/mol): -1412.0420871061
Atomization enthalpy at 298.15 K (kcal/mol): -1419.7466426081
Atomization free energy at 298.15 K (kcal/mol): -1311.560953463