Molecule SMILES: OC1CC1C(C=O)C=O
Rotational constants A, B, C (GHz): 2.75982, 1.17347, 0.96629
Dipole moment mu (Debye): 2.2002
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1223.9017
Zero-point vibrational energy (Hartree): 0.132821
Internal energy at 0 K (Hartree): -458.95127
Internal energy at 298.15 K (Hartree): -458.942108
Enthalpy at 298.15 K (Hartree): -458.941164
Free energy at 298.15 K (Hartree): -458.987275
Heat capacity at 298.15 K (cal/mol K): 32.499
Atomization energy at 0 K (kcal/mol): -1678.4089899531
Atomization energy at 298.15 K (kcal/mol): -1687.7689141971
Atomization enthalpy at 298.15 K (kcal/mol): -1697.2518302051
Atomization free energy at 298.15 K (kcal/mol): -1564.606467749