Molecule SMILES: C1C2C3C4C3N2C14
Rotational constants A, B, C (GHz): 5.45662, 3.76663, 3.52129
Dipole moment mu (Debye): 1.7756
Isotropic polarizability alpha (Bohr^3): 58.8
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 489.8385
Zero-point vibrational energy (Hartree): 0.116314
Internal energy at 0 K (Hartree): -287.344
Internal energy at 298.15 K (Hartree): -287.339568
Enthalpy at 298.15 K (Hartree): -287.338624
Free energy at 298.15 K (Hartree): -287.371773
Heat capacity at 298.15 K (cal/mol K): 18.869
Atomization energy at 0 K (kcal/mol): -1366.461088364
Atomization energy at 298.15 K (kcal/mol): -1376.123471946
Atomization enthalpy at 298.15 K (kcal/mol): -1383.828654957
Atomization free energy at 298.15 K (kcal/mol): -1272.8925938651