Molecule SMILES: c1c(c([nH]n1)CC#N)O
Rotational constants A, B, C (GHz): 3.23236, 1.20765, 0.89096
Dipole moment mu (Debye): 3.7805
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1199.5912
Zero-point vibrational energy (Hartree): 0.102179
Internal energy at 0 K (Hartree): -432.892303
Internal energy at 298.15 K (Hartree): -432.884054
Enthalpy at 298.15 K (Hartree): -432.883109
Free energy at 298.15 K (Hartree): -432.926661
Heat capacity at 298.15 K (cal/mol K): 29.164
Atomization energy at 0 K (kcal/mol): -1468.9458582441
Atomization energy at 298.15 K (kcal/mol): -1476.212412464
Atomization enthalpy at 298.15 K (kcal/mol): -1483.915712948
Atomization free energy at 298.15 K (kcal/mol): -1373.753997962