Molecule SMILES: CNc1nccnn1
Rotational constants A, B, C (GHz): 5.30842, 1.68458, 1.28904
Dipole moment mu (Debye): 2.5174
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 903.5888
Zero-point vibrational energy (Hartree): 0.108954
Internal energy at 0 K (Hartree): -374.918944
Internal energy at 298.15 K (Hartree): -374.911644
Enthalpy at 298.15 K (Hartree): -374.910699
Free energy at 298.15 K (Hartree): -374.951628
Heat capacity at 298.15 K (cal/mol K): 25.405
Atomization energy at 0 K (kcal/mol): -1377.240437966
Atomization energy at 298.15 K (kcal/mol): -1385.101870718
Atomization enthalpy at 298.15 K (kcal/mol): -1392.805798711
Atomization free energy at 298.15 K (kcal/mol): -1283.38768189