Molecule SMILES: c1c(c[nH]c1CC#N)O
Rotational constants A, B, C (GHz): 5.60365, 0.87927, 0.78126
Dipole moment mu (Debye): 2.959
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1367.5148
Zero-point vibrational energy (Hartree): 0.113276
Internal energy at 0 K (Hartree): -416.851825
Internal energy at 298.15 K (Hartree): -416.843334
Enthalpy at 298.15 K (Hartree): -416.84239
Free energy at 298.15 K (Hartree): -416.885899
Heat capacity at 298.15 K (cal/mol K): 30.798
Atomization energy at 0 K (kcal/mol): -1592.1497202861
Atomization energy at 298.15 K (kcal/mol): -1600.153597581
Atomization enthalpy at 298.15 K (kcal/mol): -1608.450521579
Atomization free energy at 298.15 K (kcal/mol): -1490.402273481