Molecule SMILES: CNc1c[nH]nc1
Rotational constants A, B, C (GHz): 7.52849, 1.96, 1.57838
Dipole moment mu (Debye): 2.6227
Isotropic polarizability alpha (Bohr^3): 59.58
HOMO energy (Hartree): -0.1876
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 756.6665
Zero-point vibrational energy (Hartree): 0.116134
Internal energy at 0 K (Hartree): -320.761539
Internal energy at 298.15 K (Hartree): -320.754969
Enthalpy at 298.15 K (Hartree): -320.754025
Free energy at 298.15 K (Hartree): -320.792096
Heat capacity at 298.15 K (cal/mol K): 23.952
Atomization energy at 0 K (kcal/mol): -1330.919606113
Atomization energy at 298.15 K (kcal/mol): -1339.239120435
Atomization enthalpy at 298.15 K (kcal/mol): -1346.944303446
Atomization free energy at 298.15 K (kcal/mol): -1238.481882832