Molecule SMILES: OC1C2CC1C(O)C=C2
Rotational constants A, B, C (GHz): 2.51207, 1.65494, 1.30283
Dipole moment mu (Debye): 2.2236
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1031.3616
Zero-point vibrational energy (Hartree): 0.160557
Internal energy at 0 K (Hartree): -423.009636
Internal energy at 298.15 K (Hartree): -423.0017
Enthalpy at 298.15 K (Hartree): -423.000756
Free energy at 298.15 K (Hartree): -423.041547
Heat capacity at 298.15 K (cal/mol K): 31.906
Atomization energy at 0 K (kcal/mol): -1851.3674130961
Atomization energy at 298.15 K (kcal/mol): -1863.2743963711
Atomization enthalpy at 298.15 K (kcal/mol): -1873.943304389
Atomization free energy at 298.15 K (kcal/mol): -1721.880930946