Molecule SMILES: OC1CC=CC11CO1
Rotational constants A, B, C (GHz): 3.00271, 2.30851, 1.48717
Dipole moment mu (Debye): 2.2033
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 846.1698
Zero-point vibrational energy (Hartree): 0.130481
Internal energy at 0 K (Hartree): -383.723411
Internal energy at 298.15 K (Hartree): -383.71618
Enthalpy at 298.15 K (Hartree): -383.715236
Free energy at 298.15 K (Hartree): -383.754959
Heat capacity at 298.15 K (cal/mol K): 27.617
Atomization energy at 0 K (kcal/mol): -1575.9493204331
Atomization energy at 298.15 K (kcal/mol): -1585.632411812
Atomization enthalpy at 298.15 K (kcal/mol): -1594.522959324
Atomization free energy at 298.15 K (kcal/mol): -1468.7331326931