Molecule SMILES: OC1(CC1C=O)C1CC1
Rotational constants A, B, C (GHz): 3.36666, 0.96463, 0.92033
Dipole moment mu (Debye): 4.3969
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1347.9488
Zero-point vibrational energy (Hartree): 0.157247
Internal energy at 0 K (Hartree): -423.005174
Internal energy at 298.15 K (Hartree): -422.996057
Enthalpy at 298.15 K (Hartree): -422.995113
Free energy at 298.15 K (Hartree): -423.039312
Heat capacity at 298.15 K (cal/mol K): 34.228
Atomization energy at 0 K (kcal/mol): -1848.5674679381
Atomization energy at 298.15 K (kcal/mol): -1859.7333630841
Atomization enthalpy at 298.15 K (kcal/mol): -1870.402271102
Atomization free energy at 298.15 K (kcal/mol): -1720.4784483311