Molecule SMILES: CNC(=N)c1cnon1
Rotational constants A, B, C (GHz): 4.53501, 1.03631, 0.848
Dipole moment mu (Debye): 1.1032
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1290.3631
Zero-point vibrational energy (Hartree): 0.112723
Internal energy at 0 K (Hartree): -450.089311
Internal energy at 298.15 K (Hartree): -450.080594
Enthalpy at 298.15 K (Hartree): -450.07965
Free energy at 298.15 K (Hartree): -450.124952
Heat capacity at 298.15 K (cal/mol K): 29.669
Atomization energy at 0 K (kcal/mol): -1443.623360058
Atomization energy at 298.15 K (kcal/mol): -1451.484165301
Atomization enthalpy at 298.15 K (kcal/mol): -1459.781089299
Atomization free energy at 298.15 K (kcal/mol): -1342.243006018