Molecule SMILES: CNc1ncnnn1
Rotational constants A, B, C (GHz): 5.52419, 1.68261, 1.30023
Dipole moment mu (Debye): 4.7118
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 881.1409
Zero-point vibrational energy (Hartree): 0.096865
Internal energy at 0 K (Hartree): -390.94945
Internal energy at 298.15 K (Hartree): -390.94229
Enthalpy at 298.15 K (Hartree): -390.941346
Free energy at 298.15 K (Hartree): -390.981734
Heat capacity at 298.15 K (cal/mol K): 24.536
Atomization energy at 0 K (kcal/mol): -1247.779056176
Atomization energy at 298.15 K (kcal/mol): -1254.839159935
Atomization enthalpy at 298.15 K (kcal/mol): -1261.950719432
Atomization free energy at 298.15 K (kcal/mol): -1160.052670467