Molecule SMILES: CNc1cnnn1C
Rotational constants A, B, C (GHz): 3.49674, 1.88639, 1.24672
Dipole moment mu (Debye): 5.6396
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 953.0854
Zero-point vibrational energy (Hartree): 0.131703
Internal energy at 0 K (Hartree): -376.093014
Internal energy at 298.15 K (Hartree): -376.085001
Enthalpy at 298.15 K (Hartree): -376.084057
Free energy at 298.15 K (Hartree): -376.12559
Heat capacity at 298.15 K (cal/mol K): 28.305
Atomization energy at 0 K (kcal/mol): -1486.128309682
Atomization energy at 298.15 K (kcal/mol): -1495.319434005
Atomization enthalpy at 298.15 K (kcal/mol): -1504.209981517
Atomization free energy at 298.15 K (kcal/mol): -1378.836820862