Molecule SMILES: OC1(COC(=O)C1)C=O
Rotational constants A, B, C (GHz): 3.30394, 1.13635, 1.09427
Dipole moment mu (Debye): 2.0076
Isotropic polarizability alpha (Bohr^3): 61.78
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1120.3422
Zero-point vibrational energy (Hartree): 0.111332
Internal energy at 0 K (Hartree): -494.949891
Internal energy at 298.15 K (Hartree): -494.941806
Enthalpy at 298.15 K (Hartree): -494.940862
Free energy at 298.15 K (Hartree): -494.983028
Heat capacity at 298.15 K (cal/mol K): 29.633
Atomization energy at 0 K (kcal/mol): -1541.2104221931
Atomization energy at 298.15 K (kcal/mol): -1549.468440633
Atomization enthalpy at 298.15 K (kcal/mol): -1557.765364631
Atomization free energy at 298.15 K (kcal/mol): -1438.7231422771