Molecule SMILES: CNC(=N)c1cn[nH]n1
Rotational constants A, B, C (GHz): 4.50797, 1.04588, 0.85359
Dipole moment mu (Debye): 2.8408
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1298.8665
Zero-point vibrational energy (Hartree): 0.126801
Internal energy at 0 K (Hartree): -430.25888
Internal energy at 298.15 K (Hartree): -430.250196
Enthalpy at 298.15 K (Hartree): -430.249252
Free energy at 298.15 K (Hartree): -430.293572
Heat capacity at 298.15 K (cal/mol K): 30.193
Atomization energy at 0 K (kcal/mol): -1537.758495184
Atomization energy at 298.15 K (kcal/mol): -1546.528560968
Atomization enthalpy at 298.15 K (kcal/mol): -1555.418480971
Atomization free energy at 298.15 K (kcal/mol): -1429.04507097