Molecule SMILES: c1c(n[nH]c1C#N)CO
Rotational constants A, B, C (GHz): 4.54037, 0.93707, 0.78599
Dipole moment mu (Debye): 3.7962
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1349.4375
Zero-point vibrational energy (Hartree): 0.102527
Internal energy at 0 K (Hartree): -432.893817
Internal energy at 298.15 K (Hartree): -432.885643
Enthalpy at 298.15 K (Hartree): -432.884698
Free energy at 298.15 K (Hartree): -432.927588
Heat capacity at 298.15 K (cal/mol K): 28.845
Atomization energy at 0 K (kcal/mol): -1469.89590687
Atomization energy at 298.15 K (kcal/mol): -1477.2095242651
Atomization enthalpy at 298.15 K (kcal/mol): -1484.912824749
Atomization free energy at 298.15 K (kcal/mol): -1374.3356988051