Molecule SMILES: CNc1ccnn1C
Rotational constants A, B, C (GHz): 3.46721, 1.88125, 1.24084
Dipole moment mu (Debye): 3.4429
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 971.4209
Zero-point vibrational energy (Hartree): 0.143765
Internal energy at 0 K (Hartree): -360.056019
Internal energy at 298.15 K (Hartree): -360.047854
Enthalpy at 298.15 K (Hartree): -360.04691
Free energy at 298.15 K (Hartree): -360.088821
Heat capacity at 298.15 K (cal/mol K): 29.188
Atomization energy at 0 K (kcal/mol): -1611.517785571
Atomization energy at 298.15 K (kcal/mol): -1621.502708779
Atomization enthalpy at 298.15 K (kcal/mol): -1630.986252296
Atomization free energy at 298.15 K (kcal/mol): -1497.990739818