Molecule SMILES: c1nc2ncnn2nn1
Rotational constants A, B, C (GHz): 4.2558, 1.9106, 1.31862
Dipole moment mu (Debye): 0.6668
Isotropic polarizability alpha (Bohr^3): 65.43
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): -0.1189
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 833.3321
Zero-point vibrational energy (Hartree): 0.069787
Internal energy at 0 K (Hartree): -443.889254
Internal energy at 298.15 K (Hartree): -443.883886
Enthalpy at 298.15 K (Hartree): -443.882942
Free energy at 298.15 K (Hartree): -443.919063
Heat capacity at 298.15 K (cal/mol K): 20.575
Atomization energy at 0 K (kcal/mol): -1157.895922034
Atomization energy at 298.15 K (kcal/mol): -1164.303416433
Atomization enthalpy at 298.15 K (kcal/mol): -1170.228356411
Atomization free energy at 298.15 K (kcal/mol): -1079.237668884