Molecule SMILES: OC1CC2(O)C=CCC12
Rotational constants A, B, C (GHz): 2.2798, 1.84725, 1.35629
Dipole moment mu (Debye): 2.0737
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1006.6258
Zero-point vibrational energy (Hartree): 0.15994
Internal energy at 0 K (Hartree): -423.023278
Internal energy at 298.15 K (Hartree): -423.015328
Enthalpy at 298.15 K (Hartree): -423.014384
Free energy at 298.15 K (Hartree): -423.055268
Heat capacity at 298.15 K (cal/mol K): 32.277
Atomization energy at 0 K (kcal/mol): -1859.9278908741
Atomization energy at 298.15 K (kcal/mol): -1871.8260890231
Atomization enthalpy at 298.15 K (kcal/mol): -1882.494997041
Atomization free energy at 298.15 K (kcal/mol): -1730.490981935