Molecule SMILES: CNc1nc2n(n1)CC2
Rotational constants A, B, C (GHz): 5.46389, 1.09571, 0.93896
Dipole moment mu (Debye): 1.9901
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1245.7834
Zero-point vibrational energy (Hartree): 0.138514
Internal energy at 0 K (Hartree): -414.173303
Internal energy at 298.15 K (Hartree): -414.165251
Enthalpy at 298.15 K (Hartree): -414.164307
Free energy at 298.15 K (Hartree): -414.206241
Heat capacity at 298.15 K (cal/mol K): 29.278
Atomization energy at 0 K (kcal/mol): -1632.662328835
Atomization energy at 298.15 K (kcal/mol): -1642.71816056
Atomization enthalpy at 298.15 K (kcal/mol): -1652.201076568
Atomization free energy at 298.15 K (kcal/mol): -1516.470879868