Molecule SMILES: c1c2ncnnn2nn1
Rotational constants A, B, C (GHz): 4.29865, 1.84857, 1.29268
Dipole moment mu (Debye): 3.409
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): -0.1252
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 845.3654
Zero-point vibrational energy (Hartree): 0.06869
Internal energy at 0 K (Hartree): -443.855219
Internal energy at 298.15 K (Hartree): -443.849711
Enthalpy at 298.15 K (Hartree): -443.848767
Free energy at 298.15 K (Hartree): -443.885158
Heat capacity at 298.15 K (cal/mol K): 21.144
Atomization energy at 0 K (kcal/mol): -1136.538653219
Atomization energy at 298.15 K (kcal/mol): -1142.858296358
Atomization enthalpy at 298.15 K (kcal/mol): -1148.783236336
Atomization free energy at 298.15 K (kcal/mol): -1057.961976239