Molecule SMILES: OC1(CC=O)COC1=O
Rotational constants A, B, C (GHz): 2.74325, 1.35742, 1.17967
Dipole moment mu (Debye): 4.7746
Isotropic polarizability alpha (Bohr^3): 61.27
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1062.9779
Zero-point vibrational energy (Hartree): 0.11047
Internal energy at 0 K (Hartree): -494.925987
Internal energy at 298.15 K (Hartree): -494.917531
Enthalpy at 298.15 K (Hartree): -494.916587
Free energy at 298.15 K (Hartree): -494.959648
Heat capacity at 298.15 K (cal/mol K): 30.069
Atomization energy at 0 K (kcal/mol): -1526.2104470571
Atomization energy at 298.15 K (kcal/mol): -1534.235659658
Atomization enthalpy at 298.15 K (kcal/mol): -1542.5325836561
Atomization free energy at 298.15 K (kcal/mol): -1424.0519818571