Molecule SMILES: CNC(=N)c1ncon1
Rotational constants A, B, C (GHz): 4.56985, 1.06498, 0.8686
Dipole moment mu (Debye): 2.1754
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1268.5854
Zero-point vibrational energy (Hartree): 0.113756
Internal energy at 0 K (Hartree): -450.130554
Internal energy at 298.15 K (Hartree): -450.122095
Enthalpy at 298.15 K (Hartree): -450.121151
Free energy at 298.15 K (Hartree): -450.164637
Heat capacity at 298.15 K (cal/mol K): 29.18
Atomization energy at 0 K (kcal/mol): -1469.503713745
Atomization energy at 298.15 K (kcal/mol): -1477.52641631
Atomization enthalpy at 298.15 K (kcal/mol): -1485.823340308
Atomization free energy at 298.15 K (kcal/mol): -1367.145700683