Molecule SMILES: OC12CC1CCCC=C2
Rotational constants A, B, C (GHz): 2.53499, 1.53133, 1.12342
Dipole moment mu (Debye): 1.2337
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1152.0197
Zero-point vibrational energy (Hartree): 0.1841
Internal energy at 0 K (Hartree): -387.086052
Internal energy at 298.15 K (Hartree): -387.077728
Enthalpy at 298.15 K (Hartree): -387.076784
Free energy at 298.15 K (Hartree): -387.118589
Heat capacity at 298.15 K (cal/mol K): 33.56
Atomization energy at 0 K (kcal/mol): -2035.652373689
Atomization energy at 298.15 K (kcal/mol): -2049.093616469
Atomization enthalpy at 298.15 K (kcal/mol): -2060.948516497
Atomization free energy at 298.15 K (kcal/mol): -1893.443774073