Molecule SMILES: c1cc-2cncc2[nH]c1
Rotational constants A, B, C (GHz): 3.96258, 1.65245, 1.16615
Dipole moment mu (Debye): 5.6456
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.1824
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.1248
Electronic spatial extent r2 (Bohr^2): 977.8241
Zero-point vibrational energy (Hartree): 0.117733
Internal energy at 0 K (Hartree): -379.729353
Internal energy at 298.15 K (Hartree): -379.723271
Enthalpy at 298.15 K (Hartree): -379.722327
Free energy at 298.15 K (Hartree): -379.75957
Heat capacity at 298.15 K (cal/mol K): 25.184
Atomization energy at 0 K (kcal/mol): -1651.973290801
Atomization energy at 298.15 K (kcal/mol): -1661.4894647861
Atomization enthalpy at 298.15 K (kcal/mol): -1669.786388784
Atomization free energy at 298.15 K (kcal/mol): -1548.061565455