Molecule SMILES: COC1C2C3C4C3C2C14
Rotational constants A, B, C (GHz): 4.12702, 1.35221, 1.33618
Dipole moment mu (Debye): 0.9741
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1036.7824
Zero-point vibrational energy (Hartree): 0.160307
Internal energy at 0 K (Hartree): -385.80231
Internal energy at 298.15 K (Hartree): -385.795126
Enthalpy at 298.15 K (Hartree): -385.794182
Free energy at 298.15 K (Hartree): -385.834169
Heat capacity at 298.15 K (cal/mol K): 28.669
Atomization energy at 0 K (kcal/mol): -1857.944334925
Atomization energy at 298.15 K (kcal/mol): -1870.3238324771
Atomization enthalpy at 298.15 K (kcal/mol): -1880.992740495
Atomization free energy at 298.15 K (kcal/mol): -1728.681245979