Molecule SMILES: Cc1cnc(nc1)NC
Rotational constants A, B, C (GHz): 4.97567, 1.02837, 0.86171
Dipole moment mu (Debye): 0.2245
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1355.0953
Zero-point vibrational energy (Hartree): 0.148974
Internal energy at 0 K (Hartree): -398.200748
Internal energy at 298.15 K (Hartree): -398.191633
Enthalpy at 298.15 K (Hartree): -398.190689
Free energy at 298.15 K (Hartree): -398.23579
Heat capacity at 298.15 K (cal/mol K): 32.004
Atomization energy at 0 K (kcal/mol): -1798.488484684
Atomization energy at 298.15 K (kcal/mol): -1808.7664545951
Atomization enthalpy at 298.15 K (kcal/mol): -1818.842366608
Atomization free energy at 298.15 K (kcal/mol): -1677.239940686