Molecule SMILES: c1c(n2cnoc2n1)N
Rotational constants A, B, C (GHz): 3.4829, 1.73733, 1.16642
Dipole moment mu (Debye): 4.992
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 951.6989
Zero-point vibrational energy (Hartree): 0.092064
Internal energy at 0 K (Hartree): -448.914164
Internal energy at 298.15 K (Hartree): -448.907351
Enthalpy at 298.15 K (Hartree): -448.906407
Free energy at 298.15 K (Hartree): -448.945731
Heat capacity at 298.15 K (cal/mol K): 25.373
Atomization energy at 0 K (kcal/mol): -1334.059661149
Atomization energy at 298.15 K (kcal/mol): -1341.33813804
Atomization enthalpy at 298.15 K (kcal/mol): -1348.449070028
Atomization free energy at 298.15 K (kcal/mol): -1243.493797215