Molecule SMILES: OC1CCC(C=O)=CC1
Rotational constants A, B, C (GHz): 4.25104, 0.93804, 0.79358
Dipole moment mu (Debye): 3.6614
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1400.4366
Zero-point vibrational energy (Hartree): 0.159642
Internal energy at 0 K (Hartree): -423.062105
Internal energy at 298.15 K (Hartree): -423.05352
Enthalpy at 298.15 K (Hartree): -423.052575
Free energy at 298.15 K (Hartree): -423.095375
Heat capacity at 298.15 K (cal/mol K): 32.536
Atomization energy at 0 K (kcal/mol): -1884.292182817
Atomization energy at 298.15 K (kcal/mol): -1895.7919127511
Atomization enthalpy at 298.15 K (kcal/mol): -1906.46019326
Atomization free energy at 298.15 K (kcal/mol): -1755.6584853981