Molecule SMILES: CC1C(C)=CCC11CO1
Rotational constants A, B, C (GHz): 2.72248, 1.36184, 1.09945
Dipole moment mu (Debye): 1.8158
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1201.8362
Zero-point vibrational energy (Hartree): 0.181558
Internal energy at 0 K (Hartree): -387.094259
Internal energy at 298.15 K (Hartree): -387.085183
Enthalpy at 298.15 K (Hartree): -387.084238
Free energy at 298.15 K (Hartree): -387.127958
Heat capacity at 298.15 K (cal/mol K): 34.698
Atomization energy at 0 K (kcal/mol): -2040.8023400521
Atomization energy at 298.15 K (kcal/mol): -2053.7716960641
Atomization enthalpy at 298.15 K (kcal/mol): -2065.625968583
Atomization free energy at 298.15 K (kcal/mol): -1899.3229058941