Molecule SMILES: c1cnc-2nc[nH]nc12
Rotational constants A, B, C (GHz): 3.98985, 1.80061, 1.24069
Dipole moment mu (Debye): 4.5883
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.1496
Electronic spatial extent r2 (Bohr^2): 903.9191
Zero-point vibrational energy (Hartree): 0.094299
Internal energy at 0 K (Hartree): -411.817427
Internal energy at 298.15 K (Hartree): -411.8117
Enthalpy at 298.15 K (Hartree): -411.810756
Free energy at 298.15 K (Hartree): -411.847407
Heat capacity at 298.15 K (cal/mol K): 23.074
Atomization energy at 0 K (kcal/mol): -1410.032175779
Atomization energy at 298.15 K (kcal/mol): -1417.992754953
Atomization enthalpy at 298.15 K (kcal/mol): -1425.103686941
Atomization free energy at 298.15 K (kcal/mol): -1318.726478734