Molecule SMILES: CNc1ccncn1
Rotational constants A, B, C (GHz): 5.41277, 1.5697, 1.22622
Dipole moment mu (Debye): 4.0116
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 949.8811
Zero-point vibrational energy (Hartree): 0.121825
Internal energy at 0 K (Hartree): -358.904275
Internal energy at 298.15 K (Hartree): -358.897054
Enthalpy at 298.15 K (Hartree): -358.89611
Free energy at 298.15 K (Hartree): -358.936279
Heat capacity at 298.15 K (cal/mol K): 25.891
Atomization energy at 0 K (kcal/mol): -1516.639679789
Atomization energy at 298.15 K (kcal/mol): -1525.439866005
Atomization enthalpy at 298.15 K (kcal/mol): -1533.737417512
Atomization free energy at 298.15 K (kcal/mol): -1415.982843626