Molecule SMILES: c1c[nH]nc-2ccnc12
Rotational constants A, B, C (GHz): 3.95339, 1.73519, 1.20591
Dipole moment mu (Debye): 4.5015
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.1507
Electronic spatial extent r2 (Bohr^2): 938.9256
Zero-point vibrational energy (Hartree): 0.106235
Internal energy at 0 K (Hartree): -395.769079
Internal energy at 298.15 K (Hartree): -395.76322
Enthalpy at 298.15 K (Hartree): -395.762275
Free energy at 298.15 K (Hartree): -395.799126
Heat capacity at 298.15 K (cal/mol K): 24.037
Atomization energy at 0 K (kcal/mol): -1528.297541991
Atomization energy at 298.15 K (kcal/mol): -1537.06447023
Atomization enthalpy at 298.15 K (kcal/mol): -1544.767770714
Atomization free energy at 298.15 K (kcal/mol): -1430.656514082