Molecule SMILES: CNc1ncccn1
Rotational constants A, B, C (GHz): 5.28146, 1.64981, 1.26736
Dipole moment mu (Debye): 0.369
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 930.7274
Zero-point vibrational energy (Hartree): 0.121644
Internal energy at 0 K (Hartree): -358.907342
Internal energy at 298.15 K (Hartree): -358.900046
Enthalpy at 298.15 K (Hartree): -358.899102
Free energy at 298.15 K (Hartree): -358.939631
Heat capacity at 298.15 K (cal/mol K): 25.96
Atomization energy at 0 K (kcal/mol): -1518.564249892
Atomization energy at 298.15 K (kcal/mol): -1527.317372933
Atomization enthalpy at 298.15 K (kcal/mol): -1535.61492444
Atomization free energy at 298.15 K (kcal/mol): -1418.086253794