Molecule SMILES: OC1CC2(CC2C=O)C1
Rotational constants A, B, C (GHz): 3.65352, 0.87251, 0.80202
Dipole moment mu (Debye): 2.1143
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1444.1103
Zero-point vibrational energy (Hartree): 0.157733
Internal energy at 0 K (Hartree): -423.009054
Internal energy at 298.15 K (Hartree): -423.000202
Enthalpy at 298.15 K (Hartree): -422.999258
Free energy at 298.15 K (Hartree): -423.042987
Heat capacity at 298.15 K (cal/mol K): 33.364
Atomization energy at 0 K (kcal/mol): -1851.0022028581
Atomization energy at 298.15 K (kcal/mol): -1862.3343878891
Atomization enthalpy at 298.15 K (kcal/mol): -1873.003295907
Atomization free energy at 298.15 K (kcal/mol): -1722.784543906