Molecule SMILES: CNc1c(onn1)CN
Rotational constants A, B, C (GHz): 1.84796, 1.81357, 0.97679
Dipole moment mu (Debye): 2.7737
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1192.558
Zero-point vibrational energy (Hartree): 0.136249
Internal energy at 0 K (Hartree): -451.284931
Internal energy at 298.15 K (Hartree): -451.27583
Enthalpy at 298.15 K (Hartree): -451.274886
Free energy at 298.15 K (Hartree): -451.319984
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1566.034050724
Atomization energy at 298.15 K (kcal/mol): -1575.430997999
Atomization enthalpy at 298.15 K (kcal/mol): -1584.913914007
Atomization free energy at 298.15 K (kcal/mol): -1450.91375962