Molecule SMILES: OC1CC2CC1(O)C=C2
Rotational constants A, B, C (GHz): 2.50616, 1.91603, 1.42889
Dipole moment mu (Debye): 2.6359
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 960.4965
Zero-point vibrational energy (Hartree): 0.161133
Internal energy at 0 K (Hartree): -423.031811
Internal energy at 298.15 K (Hartree): -423.024283
Enthalpy at 298.15 K (Hartree): -423.023339
Free energy at 298.15 K (Hartree): -423.063134
Heat capacity at 298.15 K (cal/mol K): 31.53
Atomization energy at 0 K (kcal/mol): -1865.2824251711
Atomization energy at 298.15 K (kcal/mol): -1877.4454321181
Atomization enthalpy at 298.15 K (kcal/mol): -1888.114340136
Atomization free energy at 298.15 K (kcal/mol): -1735.4269677291