Molecule SMILES: CNc1cncnn1
Rotational constants A, B, C (GHz): 5.37105, 1.61596, 1.25285
Dipole moment mu (Debye): 4.1736
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 921.326
Zero-point vibrational energy (Hartree): 0.108911
Internal energy at 0 K (Hartree): -374.910648
Internal energy at 298.15 K (Hartree): -374.903466
Enthalpy at 298.15 K (Hartree): -374.902522
Free energy at 298.15 K (Hartree): -374.94261
Heat capacity at 298.15 K (cal/mol K): 25.399
Atomization energy at 0 K (kcal/mol): -1372.034623302
Atomization energy at 298.15 K (kcal/mol): -1379.970102116
Atomization enthalpy at 298.15 K (kcal/mol): -1387.674657618
Atomization free energy at 298.15 K (kcal/mol): -1277.728805728