Molecule SMILES: c1c(n(nn1)CC#N)O
Rotational constants A, B, C (GHz): 3.12515, 1.31881, 1.05061
Dipole moment mu (Debye): 4.4849
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1082.084
Zero-point vibrational energy (Hartree): 0.089937
Internal energy at 0 K (Hartree): -448.920219
Internal energy at 298.15 K (Hartree): -448.912356
Enthalpy at 298.15 K (Hartree): -448.911412
Free energy at 298.15 K (Hartree): -448.953622
Heat capacity at 298.15 K (cal/mol K): 27.65
Atomization energy at 0 K (kcal/mol): -1337.859228144
Atomization energy at 298.15 K (kcal/mol): -1344.478820585
Atomization enthalpy at 298.15 K (kcal/mol): -1351.589752573
Atomization free energy at 298.15 K (kcal/mol): -1248.4454707341