Molecule SMILES: OC1C2CN3C4C3C2C14
Rotational constants A, B, C (GHz): 3.06662, 1.87761, 1.76118
Dipole moment mu (Debye): 2.4647
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 860.4656
Zero-point vibrational energy (Hartree): 0.150889
Internal energy at 0 K (Hartree): -401.888772
Internal energy at 298.15 K (Hartree): -401.882439
Enthalpy at 298.15 K (Hartree): -401.881494
Free energy at 298.15 K (Hartree): -401.919112
Heat capacity at 298.15 K (cal/mol K): 27.043
Atomization energy at 0 K (kcal/mol): -1763.595846739
Atomization energy at 298.15 K (kcal/mol): -1775.620174197
Atomization enthalpy at 298.15 K (kcal/mol): -1785.695458701
Atomization free energy at 298.15 K (kcal/mol): -1639.756945589