Molecule SMILES: CNC(=N)c1ccon1
Rotational constants A, B, C (GHz): 4.4254, 1.04727, 0.85158
Dipole moment mu (Debye): 1.8921
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1304.8468
Zero-point vibrational energy (Hartree): 0.124961
Internal energy at 0 K (Hartree): -434.06666
Internal energy at 298.15 K (Hartree): -434.057904
Enthalpy at 298.15 K (Hartree): -434.05696
Free energy at 298.15 K (Hartree): -434.101987
Heat capacity at 298.15 K (cal/mol K): 30.494
Atomization energy at 0 K (kcal/mol): -1578.013825043
Atomization energy at 298.15 K (kcal/mol): -1586.739337688
Atomization enthalpy at 298.15 K (kcal/mol): -1595.629257691
Atomization free energy at 298.15 K (kcal/mol): -1470.05905921