Molecule SMILES: C(=N)Nc1n[nH]nn1
Rotational constants A, B, C (GHz): 6.30241, 1.48057, 1.19892
Dipole moment mu (Debye): 4.1285
Isotropic polarizability alpha (Bohr^3): 59.75
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 913.683
Zero-point vibrational energy (Hartree): 0.086606
Internal energy at 0 K (Hartree): -406.997871
Internal energy at 298.15 K (Hartree): -406.991156
Enthalpy at 298.15 K (Hartree): -406.990212
Free energy at 298.15 K (Hartree): -407.02994
Heat capacity at 298.15 K (cal/mol K): 23.399
Atomization energy at 0 K (kcal/mol): -1129.559498121
Atomization energy at 298.15 K (kcal/mol): -1136.009663132
Atomization enthalpy at 298.15 K (kcal/mol): -1142.528226624
Atomization free energy at 298.15 K (kcal/mol): -1048.075571944