Molecule SMILES: C1c2c(n[nH]n2)CN1
Rotational constants A, B, C (GHz): 4.92431, 2.07197, 1.49955
Dipole moment mu (Debye): 0.9067
Isotropic polarizability alpha (Bohr^3): 62.15
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 785.565
Zero-point vibrational energy (Hartree): 0.112324
Internal energy at 0 K (Hartree): -374.889521
Internal energy at 298.15 K (Hartree): -374.883524
Enthalpy at 298.15 K (Hartree): -374.88258
Free energy at 298.15 K (Hartree): -374.919738
Heat capacity at 298.15 K (cal/mol K): 22.689
Atomization energy at 0 K (kcal/mol): -1358.777240659
Atomization energy at 298.15 K (kcal/mol): -1367.456317638
Atomization enthalpy at 298.15 K (kcal/mol): -1375.16087314
Atomization free energy at 298.15 K (kcal/mol): -1263.37641988