Molecule SMILES: CNc1noc(=NC)o1
Rotational constants A, B, C (GHz): 6.62028, 0.89148, 0.79413
Dipole moment mu (Debye): 3.5151
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1427.8475
Zero-point vibrational energy (Hartree): 0.123087
Internal energy at 0 K (Hartree): -471.186202
Internal energy at 298.15 K (Hartree): -471.176874
Enthalpy at 298.15 K (Hartree): -471.175929
Free energy at 298.15 K (Hartree): -471.221851
Heat capacity at 298.15 K (cal/mol K): 31.633
Atomization energy at 0 K (kcal/mol): -1516.351653158
Atomization energy at 298.15 K (kcal/mol): -1524.717603146
Atomization enthalpy at 298.15 K (kcal/mol): -1533.60689564
Atomization free energy at 298.15 K (kcal/mol): -1408.342921551