Molecule SMILES: CC1OC(=O)C1C=O
Rotational constants A, B, C (GHz): 2.92631, 1.9866, 1.31941
Dipole moment mu (Debye): 2.7727
Isotropic polarizability alpha (Bohr^3): 58.45
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 893.9014
Zero-point vibrational energy (Hartree): 0.1054
Internal energy at 0 K (Hartree): -419.712315
Internal energy at 298.15 K (Hartree): -419.704628
Enthalpy at 298.15 K (Hartree): -419.703683
Free energy at 298.15 K (Hartree): -419.744871
Heat capacity at 298.15 K (cal/mol K): 26.808
Atomization energy at 0 K (kcal/mol): -1432.6532477201
Atomization energy at 298.15 K (kcal/mol): -1440.2724619981
Atomization enthalpy at 298.15 K (kcal/mol): -1447.976389991
Atomization free energy at 298.15 K (kcal/mol): -1339.184527152