Molecule SMILES: CNC1=CON=NC1=N
Rotational constants A, B, C (GHz): 2.8084, 1.5016, 0.98516
Dipole moment mu (Debye): 3.7925
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.1421
Electronic spatial extent r2 (Bohr^2): 1133.9677
Zero-point vibrational energy (Hartree): 0.112099
Internal energy at 0 K (Hartree): -450.072946
Internal energy at 298.15 K (Hartree): -450.064623
Enthalpy at 298.15 K (Hartree): -450.063679
Free energy at 298.15 K (Hartree): -450.10623
Heat capacity at 298.15 K (cal/mol K): 30.257
Atomization energy at 0 K (kcal/mol): -1433.354175273
Atomization energy at 298.15 K (kcal/mol): -1441.462219062
Atomization enthalpy at 298.15 K (kcal/mol): -1449.75914306
Atomization free energy at 298.15 K (kcal/mol): -1330.49478252