Molecule SMILES: c1cnc2c(n1)c[nH]n2
Rotational constants A, B, C (GHz): 4.03633, 1.78302, 1.23671
Dipole moment mu (Debye): 2.6577
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 905.325
Zero-point vibrational energy (Hartree): 0.094887
Internal energy at 0 K (Hartree): -411.834549
Internal energy at 298.15 K (Hartree): -411.828946
Enthalpy at 298.15 K (Hartree): -411.828002
Free energy at 298.15 K (Hartree): -411.864443
Heat capacity at 298.15 K (cal/mol K): 22.592
Atomization energy at 0 K (kcal/mol): -1420.776384877
Atomization energy at 298.15 K (kcal/mol): -1428.814775167
Atomization enthalpy at 298.15 K (kcal/mol): -1435.925707155
Atomization free energy at 298.15 K (kcal/mol): -1329.416722058