Molecule SMILES: Cn1cc(nc1)NC=N
Rotational constants A, B, C (GHz): 3.78289, 1.09635, 0.85458
Dipole moment mu (Debye): 1.1872
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1318.0091
Zero-point vibrational energy (Hartree): 0.138383
Internal energy at 0 K (Hartree): -414.231635
Internal energy at 298.15 K (Hartree): -414.223103
Enthalpy at 298.15 K (Hartree): -414.222159
Free energy at 298.15 K (Hartree): -414.265294
Heat capacity at 298.15 K (cal/mol K): 30.978
Atomization energy at 0 K (kcal/mol): -1669.266183823
Atomization energy at 298.15 K (kcal/mol): -1679.020811228
Atomization enthalpy at 298.15 K (kcal/mol): -1688.503727236
Atomization free energy at 298.15 K (kcal/mol): -1553.527168845