Molecule SMILES: C1C2C3C4C3N3C2C3C14
Rotational constants A, B, C (GHz): 2.79858, 2.60296, 2.25292
Dipole moment mu (Debye): 1.7251
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 752.2637
Zero-point vibrational energy (Hartree): 0.153411
Internal energy at 0 K (Hartree): -364.795144
Internal energy at 298.15 K (Hartree): -364.790141
Enthalpy at 298.15 K (Hartree): -364.789197
Free energy at 298.15 K (Hartree): -364.824113
Heat capacity at 298.15 K (cal/mol K): 23.553
Atomization energy at 0 K (kcal/mol): -1841.51928685
Atomization energy at 298.15 K (kcal/mol): -1854.3788287871
Atomization enthalpy at 298.15 K (kcal/mol): -1864.4547408
Atomization free energy at 298.15 K (kcal/mol): -1717.0760945331