Molecule SMILES: CNC(=N)c1n[nH]nn1
Rotational constants A, B, C (GHz): 4.5515, 1.0763, 0.87528
Dipole moment mu (Debye): 2.2845
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1258.1871
Zero-point vibrational energy (Hartree): 0.114683
Internal energy at 0 K (Hartree): -446.297921
Internal energy at 298.15 K (Hartree): -446.289425
Enthalpy at 298.15 K (Hartree): -446.288481
Free energy at 298.15 K (Hartree): -446.332306
Heat capacity at 298.15 K (cal/mol K): 29.132
Atomization energy at 0 K (kcal/mol): -1413.652902709
Atomization energy at 298.15 K (kcal/mol): -1421.651759932
Atomization enthalpy at 298.15 K (kcal/mol): -1429.94868393
Atomization free energy at 298.15 K (kcal/mol): -1311.124207199