Molecule SMILES: Cc1cncnc1NC
Rotational constants A, B, C (GHz): 2.52296, 1.58366, 0.98523
Dipole moment mu (Debye): 4.0937
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1189.5874
Zero-point vibrational energy (Hartree): 0.149517
Internal energy at 0 K (Hartree): -398.198364
Internal energy at 298.15 K (Hartree): -398.189549
Enthalpy at 298.15 K (Hartree): -398.188605
Free energy at 298.15 K (Hartree): -398.231978
Heat capacity at 298.15 K (cal/mol K): 31.889
Atomization energy at 0 K (kcal/mol): -1796.992503228
Atomization energy at 298.15 K (kcal/mol): -1807.458725839
Atomization enthalpy at 298.15 K (kcal/mol): -1817.534637852
Atomization free energy at 298.15 K (kcal/mol): -1674.847876378