Molecule SMILES: CN=c1nn[nH]nn1
Rotational constants A, B, C (GHz): 5.05917, 1.77438, 1.39506
Dipole moment mu (Debye): 2.3339
Isotropic polarizability alpha (Bohr^3): 63.69
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0849
HOMO-LUMO gap (Hartree): 0.1599
Electronic spatial extent r2 (Bohr^2): 837.0072
Zero-point vibrational energy (Hartree): 0.083711
Internal energy at 0 K (Hartree): -406.920053
Internal energy at 298.15 K (Hartree): -406.913326
Enthalpy at 298.15 K (Hartree): -406.912381
Free energy at 298.15 K (Hartree): -406.951197
Heat capacity at 298.15 K (cal/mol K): 24.031
Atomization energy at 0 K (kcal/mol): -1080.728002759
Atomization energy at 298.15 K (kcal/mol): -1087.170637662
Atomization enthalpy at 298.15 K (kcal/mol): -1093.688573645
Atomization free energy at 298.15 K (kcal/mol): -998.663630757