Molecule SMILES: OC1(CCC1=O)C=O
Rotational constants A, B, C (GHz): 3.14004, 1.73899, 1.56708
Dipole moment mu (Debye): 3.5949
Isotropic polarizability alpha (Bohr^3): 60.21
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 859.6294
Zero-point vibrational energy (Hartree): 0.104742
Internal energy at 0 K (Hartree): -419.687744
Internal energy at 298.15 K (Hartree): -419.680128
Enthalpy at 298.15 K (Hartree): -419.679184
Free energy at 298.15 K (Hartree): -419.719822
Heat capacity at 298.15 K (cal/mol K): 27.694
Atomization energy at 0 K (kcal/mol): -1417.2347240811
Atomization energy at 298.15 K (kcal/mol): -1424.8984914981
Atomization enthalpy at 298.15 K (kcal/mol): -1432.6030470001
Atomization free energy at 298.15 K (kcal/mol): -1323.4660542111