Molecule SMILES: CCN1N=CC=CC1=N
Rotational constants A, B, C (GHz): 2.81797, 1.53023, 1.07477
Dipole moment mu (Debye): 2.2254
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1521
Electronic spatial extent r2 (Bohr^2): 1134.4693
Zero-point vibrational energy (Hartree): 0.149894
Internal energy at 0 K (Hartree): -398.147883
Internal energy at 298.15 K (Hartree): -398.139818
Enthalpy at 298.15 K (Hartree): -398.138874
Free energy at 298.15 K (Hartree): -398.180676
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1765.315221399
Atomization energy at 298.15 K (kcal/mol): -1776.25207576
Atomization enthalpy at 298.15 K (kcal/mol): -1786.327987773
Atomization free energy at 298.15 K (kcal/mol): -1642.65540966