Molecule SMILES: OC1(C=O)C2COCC12
Rotational constants A, B, C (GHz): 3.83454, 1.17699, 1.1571
Dipole moment mu (Debye): 2.9251
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1101.4134
Zero-point vibrational energy (Hartree): 0.135571
Internal energy at 0 K (Hartree): -458.957778
Internal energy at 298.15 K (Hartree): -458.949773
Enthalpy at 298.15 K (Hartree): -458.948829
Free energy at 298.15 K (Hartree): -458.990401
Heat capacity at 298.15 K (cal/mol K): 30.05
Atomization energy at 0 K (kcal/mol): -1682.4928185251
Atomization energy at 298.15 K (kcal/mol): -1692.578770682
Atomization enthalpy at 298.15 K (kcal/mol): -1702.06168669
Atomization free energy at 298.15 K (kcal/mol): -1566.5680608831