Molecule SMILES: OC1(CC1C=O)C=O
Rotational constants A, B, C (GHz): 4.06456, 1.24382, 1.21807
Dipole moment mu (Debye): 2.9238
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1008.0689
Zero-point vibrational energy (Hartree): 0.1042
Internal energy at 0 K (Hartree): -419.680536
Internal energy at 298.15 K (Hartree): -419.672596
Enthalpy at 298.15 K (Hartree): -419.671652
Free energy at 298.15 K (Hartree): -419.713165
Heat capacity at 298.15 K (cal/mol K): 28.36
Atomization energy at 0 K (kcal/mol): -1412.7116392091
Atomization energy at 298.15 K (kcal/mol): -1420.17209371
Atomization enthalpy at 298.15 K (kcal/mol): -1427.876649212
Atomization free energy at 298.15 K (kcal/mol): -1319.2887267981