Molecule SMILES: OC12CC1CCC=CC2
Rotational constants A, B, C (GHz): 2.40887, 1.61669, 1.21394
Dipole moment mu (Debye): 1.1779
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1111.0645
Zero-point vibrational energy (Hartree): 0.183988
Internal energy at 0 K (Hartree): -387.085965
Internal energy at 298.15 K (Hartree): -387.077737
Enthalpy at 298.15 K (Hartree): -387.076792
Free energy at 298.15 K (Hartree): -387.11817
Heat capacity at 298.15 K (cal/mol K): 33.517
Atomization energy at 0 K (kcal/mol): -2035.597780406
Atomization energy at 298.15 K (kcal/mol): -2049.0992640501
Atomization enthalpy at 298.15 K (kcal/mol): -2060.953536569
Atomization free energy at 298.15 K (kcal/mol): -1893.180847802