Molecule SMILES: COC1CC2(CC2)C=C1
Rotational constants A, B, C (GHz): 4.55924, 0.9404, 0.85948
Dipole moment mu (Debye): 0.9837
Isotropic polarizability alpha (Bohr^3): 87.24
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1423.8985
Zero-point vibrational energy (Hartree): 0.182389
Internal energy at 0 K (Hartree): -387.077471
Internal energy at 298.15 K (Hartree): -387.068566
Enthalpy at 298.15 K (Hartree): -387.067621
Free energy at 298.15 K (Hartree): -387.111746
Heat capacity at 298.15 K (cal/mol K): 33.788
Atomization energy at 0 K (kcal/mol): -2030.2677189601
Atomization energy at 298.15 K (kcal/mol): -2043.344379011
Atomization enthalpy at 298.15 K (kcal/mol): -2055.19865153
Atomization free energy at 298.15 K (kcal/mol): -1889.149729986