Molecule SMILES: c1[nH]c(c(n1)C#N)CO
Rotational constants A, B, C (GHz): 2.36952, 1.48646, 0.92538
Dipole moment mu (Debye): 7.1688
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1167.0471
Zero-point vibrational energy (Hartree): 0.102832
Internal energy at 0 K (Hartree): -432.915429
Internal energy at 298.15 K (Hartree): -432.907374
Enthalpy at 298.15 K (Hartree): -432.90643
Free energy at 298.15 K (Hartree): -432.948871
Heat capacity at 298.15 K (cal/mol K): 28.575
Atomization energy at 0 K (kcal/mol): -1483.4576313781
Atomization energy at 298.15 K (kcal/mol): -1490.845922344
Atomization enthalpy at 298.15 K (kcal/mol): -1498.549850337
Atomization free energy at 298.15 K (kcal/mol): -1387.690972852