Molecule SMILES: COC1C2CC3C2C13C
Rotational constants A, B, C (GHz): 2.56731, 1.56737, 1.18631
Dipole moment mu (Debye): 0.9975
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1138.0595
Zero-point vibrational energy (Hartree): 0.182301
Internal energy at 0 K (Hartree): -387.03765
Internal energy at 298.15 K (Hartree): -387.029023
Enthalpy at 298.15 K (Hartree): -387.028079
Free energy at 298.15 K (Hartree): -387.070788
Heat capacity at 298.15 K (cal/mol K): 33.188
Atomization energy at 0 K (kcal/mol): -2005.279683071
Atomization energy at 298.15 K (kcal/mol): -2018.530790624
Atomization enthalpy at 298.15 K (kcal/mol): -2030.385690652
Atomization free energy at 298.15 K (kcal/mol): -1863.4482163641