Molecule SMILES: Cc1cnc(nn1)NC
Rotational constants A, B, C (GHz): 4.94442, 1.06135, 0.88353
Dipole moment mu (Debye): 2.1832
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1312.7611
Zero-point vibrational energy (Hartree): 0.136177
Internal energy at 0 K (Hartree): -414.215665
Internal energy at 298.15 K (Hartree): -414.206587
Enthalpy at 298.15 K (Hartree): -414.205642
Free energy at 298.15 K (Hartree): -414.250576
Heat capacity at 298.15 K (cal/mol K): 31.565
Atomization energy at 0 K (kcal/mol): -1659.244865093
Atomization energy at 298.15 K (kcal/mol): -1668.6568725841
Atomization enthalpy at 298.15 K (kcal/mol): -1678.139161083
Atomization free energy at 298.15 K (kcal/mol): -1544.291491383