Molecule SMILES: OC1CC11CC(O)C=C1
Rotational constants A, B, C (GHz): 2.93337, 1.23511, 1.03249
Dipole moment mu (Debye): 3.0195
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1200.6131
Zero-point vibrational energy (Hartree): 0.158993
Internal energy at 0 K (Hartree): -423.01279
Internal energy at 298.15 K (Hartree): -423.004118
Enthalpy at 298.15 K (Hartree): -423.003174
Free energy at 298.15 K (Hartree): -423.046507
Heat capacity at 298.15 K (cal/mol K): 33.517
Atomization energy at 0 K (kcal/mol): -1853.3465764821
Atomization energy at 298.15 K (kcal/mol): -1864.7917131331
Atomization enthalpy at 298.15 K (kcal/mol): -1875.460621151
Atomization free energy at 298.15 K (kcal/mol): -1724.9933755861