Molecule SMILES: Cc1cnc(nc1N)C
Rotational constants A, B, C (GHz): 3.11473, 1.38945, 0.97292
Dipole moment mu (Debye): 3.3107
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1213.858
Zero-point vibrational energy (Hartree): 0.148682
Internal energy at 0 K (Hartree): -398.214609
Internal energy at 298.15 K (Hartree): -398.205723
Enthalpy at 298.15 K (Hartree): -398.204779
Free energy at 298.15 K (Hartree): -398.248421
Heat capacity at 298.15 K (cal/mol K): 33.019
Atomization energy at 0 K (kcal/mol): -1807.186386933
Atomization energy at 298.15 K (kcal/mol): -1817.608056405
Atomization enthalpy at 298.15 K (kcal/mol): -1827.683968418
Atomization free energy at 298.15 K (kcal/mol): -1685.166006865