Molecule SMILES: c1cnc-2cncc2[nH]1
Rotational constants A, B, C (GHz): 3.97814, 1.7157, 1.19872
Dipole moment mu (Debye): 6.0296
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): -0.0801
HOMO-LUMO gap (Hartree): 0.116
Electronic spatial extent r2 (Bohr^2): 942.3741
Zero-point vibrational energy (Hartree): 0.105611
Internal energy at 0 K (Hartree): -395.768386
Internal energy at 298.15 K (Hartree): -395.762445
Enthalpy at 298.15 K (Hartree): -395.761501
Free energy at 298.15 K (Hartree): -395.79851
Heat capacity at 298.15 K (cal/mol K): 24.314
Atomization energy at 0 K (kcal/mol): -1527.862678254
Atomization energy at 298.15 K (kcal/mol): -1536.578150755
Atomization enthalpy at 298.15 K (kcal/mol): -1544.282078748
Atomization free energy at 298.15 K (kcal/mol): -1430.269968538