Molecule SMILES: OC1CC=CC(C1)C=O
Rotational constants A, B, C (GHz): 2.76502, 1.15956, 0.90528
Dipole moment mu (Debye): 3.2762
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1288.01
Zero-point vibrational energy (Hartree): 0.159108
Internal energy at 0 K (Hartree): -423.047489
Internal energy at 298.15 K (Hartree): -423.038702
Enthalpy at 298.15 K (Hartree): -423.037758
Free energy at 298.15 K (Hartree): -423.081475
Heat capacity at 298.15 K (cal/mol K): 32.764
Atomization energy at 0 K (kcal/mol): -1875.1205112731
Atomization energy at 298.15 K (kcal/mol): -1886.4934843891
Atomization enthalpy at 298.15 K (kcal/mol): -1897.162392407
Atomization free energy at 298.15 K (kcal/mol): -1746.936110298