Molecule SMILES: CN=c1ccn(nc1)C
Rotational constants A, B, C (GHz): 4.79117, 1.03653, 0.86165
Dipole moment mu (Debye): 3.81
Isotropic polarizability alpha (Bohr^3): 91.35
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 1347.6158
Zero-point vibrational energy (Hartree): 0.148276
Internal energy at 0 K (Hartree): -398.129889
Internal energy at 298.15 K (Hartree): -398.12103
Enthalpy at 298.15 K (Hartree): -398.120086
Free energy at 298.15 K (Hartree): -398.164012
Heat capacity at 298.15 K (cal/mol K): 31.794
Atomization energy at 0 K (kcal/mol): -1754.023824453
Atomization energy at 298.15 K (kcal/mol): -1764.4624366681
Atomization enthalpy at 298.15 K (kcal/mol): -1774.538348681
Atomization free energy at 298.15 K (kcal/mol): -1632.198599684