Molecule SMILES: CNC=Nc1ncon1
Rotational constants A, B, C (GHz): 6.4499, 0.81752, 0.74261
Dipole moment mu (Debye): 3.5242
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1468.4444
Zero-point vibrational energy (Hartree): 0.113592
Internal energy at 0 K (Hartree): -450.13059
Internal energy at 298.15 K (Hartree): -450.122156
Enthalpy at 298.15 K (Hartree): -450.121212
Free energy at 298.15 K (Hartree): -450.164963
Heat capacity at 298.15 K (cal/mol K): 28.787
Atomization energy at 0 K (kcal/mol): -1469.526304069
Atomization energy at 298.15 K (kcal/mol): -1477.564694359
Atomization enthalpy at 298.15 K (kcal/mol): -1485.861618357
Atomization free energy at 298.15 K (kcal/mol): -1367.350268617