Molecule SMILES: c1c(c[nH]c1C#N)C=O
Rotational constants A, B, C (GHz): 6.91056, 0.86207, 0.76646
Dipole moment mu (Debye): 1.7138
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1347.5426
Zero-point vibrational energy (Hartree): 0.091026
Internal energy at 0 K (Hartree): -415.676262
Internal energy at 298.15 K (Hartree): -415.668764
Enthalpy at 298.15 K (Hartree): -415.66782
Free energy at 298.15 K (Hartree): -415.70865
Heat capacity at 298.15 K (cal/mol K): 27.017
Atomization energy at 0 K (kcal/mol): -1482.324977633
Atomization energy at 298.15 K (kcal/mol): -1489.174865877
Atomization enthalpy at 298.15 K (kcal/mol): -1496.285797865
Atomization free energy at 298.15 K (kcal/mol): -1392.890512426