Molecule SMILES: CC1(OC1C=O)C=O
Rotational constants A, B, C (GHz): 4.67047, 1.33603, 1.21956
Dipole moment mu (Debye): 2.1372
Isotropic polarizability alpha (Bohr^3): 61.11
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 971.6047
Zero-point vibrational energy (Hartree): 0.103204
Internal energy at 0 K (Hartree): -419.671077
Internal energy at 298.15 K (Hartree): -419.662851
Enthalpy at 298.15 K (Hartree): -419.661907
Free energy at 298.15 K (Hartree): -419.703973
Heat capacity at 298.15 K (cal/mol K): 28.353
Atomization energy at 0 K (kcal/mol): -1406.7760315781
Atomization energy at 298.15 K (kcal/mol): -1414.0570185051
Atomization enthalpy at 298.15 K (kcal/mol): -1421.761574007
Atomization free energy at 298.15 K (kcal/mol): -1313.5206640701