Molecule SMILES: CN=C1N=CC=NN1C
Rotational constants A, B, C (GHz): 2.68567, 1.63502, 1.02922
Dipole moment mu (Debye): 1.829
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.1399
Electronic spatial extent r2 (Bohr^2): 1137.2766
Zero-point vibrational energy (Hartree): 0.136728
Internal energy at 0 K (Hartree): -414.189067
Internal energy at 298.15 K (Hartree): -414.180524
Enthalpy at 298.15 K (Hartree): -414.17958
Free energy at 298.15 K (Hartree): -414.222811
Heat capacity at 298.15 K (cal/mol K): 30.609
Atomization energy at 0 K (kcal/mol): -1642.554380711
Atomization energy at 298.15 K (kcal/mol): -1652.302105517
Atomization enthalpy at 298.15 K (kcal/mol): -1661.785021525
Atomization free energy at 298.15 K (kcal/mol): -1526.868703998