Molecule SMILES: N=C1C=NON=CC1=N
Rotational constants A, B, C (GHz): 2.63348, 1.72455, 1.08783
Dipole moment mu (Debye): 0.5705
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0934
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1020.6282
Zero-point vibrational energy (Hartree): 0.088585
Internal energy at 0 K (Hartree): -448.810671
Internal energy at 298.15 K (Hartree): -448.80326
Enthalpy at 298.15 K (Hartree): -448.802316
Free energy at 298.15 K (Hartree): -448.843528
Heat capacity at 298.15 K (cal/mol K): 27.147
Atomization energy at 0 K (kcal/mol): -1269.116872212
Atomization energy at 298.15 K (kcal/mol): -1276.020098721
Atomization enthalpy at 298.15 K (kcal/mol): -1283.131030709
Atomization free energy at 298.15 K (kcal/mol): -1179.360494888