Molecule SMILES: COC12CC1CC=CC2
Rotational constants A, B, C (GHz): 2.7767, 1.36568, 1.20966
Dipole moment mu (Debye): 1.1836
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1148.4048
Zero-point vibrational energy (Hartree): 0.183251
Internal energy at 0 K (Hartree): -387.083495
Internal energy at 298.15 K (Hartree): -387.074982
Enthalpy at 298.15 K (Hartree): -387.074038
Free energy at 298.15 K (Hartree): -387.116403
Heat capacity at 298.15 K (cal/mol K): 33.268
Atomization energy at 0 K (kcal/mol): -2034.0478331761
Atomization energy at 298.15 K (kcal/mol): -2047.3704767551
Atomization enthalpy at 298.15 K (kcal/mol): -2059.225376783
Atomization free energy at 298.15 K (kcal/mol): -1892.0720393991