Molecule SMILES: Cc1c(n[nH]n1)NC
Rotational constants A, B, C (GHz): 3.39694, 1.8644, 1.22495
Dipole moment mu (Debye): 1.4926
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 970.9644
Zero-point vibrational energy (Hartree): 0.131988
Internal energy at 0 K (Hartree): -376.109195
Internal energy at 298.15 K (Hartree): -376.100978
Enthalpy at 298.15 K (Hartree): -376.100034
Free energy at 298.15 K (Hartree): -376.141927
Heat capacity at 298.15 K (cal/mol K): 29.007
Atomization energy at 0 K (kcal/mol): -1496.282032811
Atomization energy at 298.15 K (kcal/mol): -1505.345145298
Atomization enthalpy at 298.15 K (kcal/mol): -1514.23569281
Atomization free energy at 298.15 K (kcal/mol): -1389.088435395