Molecule SMILES: CNc1nc[nH]n1
Rotational constants A, B, C (GHz): 7.8097, 2.09956, 1.67929
Dipole moment mu (Debye): 1.5466
Isotropic polarizability alpha (Bohr^3): 55.52
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 712.6786
Zero-point vibrational energy (Hartree): 0.10476
Internal energy at 0 K (Hartree): -336.838171
Internal energy at 298.15 K (Hartree): -336.831746
Enthalpy at 298.15 K (Hartree): -336.830802
Free energy at 298.15 K (Hartree): -336.868507
Heat capacity at 298.15 K (cal/mol K): 22.784
Atomization energy at 0 K (kcal/mol): -1230.402704457
Atomization energy at 298.15 K (kcal/mol): -1237.924027331
Atomization enthalpy at 298.15 K (kcal/mol): -1245.036214337
Atomization free energy at 298.15 K (kcal/mol): -1144.203675654