Molecule SMILES: CNC(=N)c1conn1
Rotational constants A, B, C (GHz): 4.43923, 1.04542, 0.85063
Dipole moment mu (Debye): 0.5643
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1285.8117
Zero-point vibrational energy (Hartree): 0.112342
Internal energy at 0 K (Hartree): -450.107253
Internal energy at 298.15 K (Hartree): -450.098501
Enthalpy at 298.15 K (Hartree): -450.097557
Free energy at 298.15 K (Hartree): -450.142607
Heat capacity at 298.15 K (cal/mol K): 30.032
Atomization energy at 0 K (kcal/mol): -1454.882126536
Atomization energy at 298.15 K (kcal/mol): -1462.720968964
Atomization enthalpy at 298.15 K (kcal/mol): -1471.017892962
Atomization free energy at 298.15 K (kcal/mol): -1353.321677413