Molecule SMILES: c1c[nH]c(c1C#N)C=O
Rotational constants A, B, C (GHz): 2.3356, 1.58038, 0.94258
Dipole moment mu (Debye): 5.0457
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0792
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1129.521
Zero-point vibrational energy (Hartree): 0.091391
Internal energy at 0 K (Hartree): -415.682565
Internal energy at 298.15 K (Hartree): -415.675215
Enthalpy at 298.15 K (Hartree): -415.674271
Free energy at 298.15 K (Hartree): -415.714781
Heat capacity at 298.15 K (cal/mol K): 26.755
Atomization energy at 0 K (kcal/mol): -1486.2801668601
Atomization energy at 298.15 K (kcal/mol): -1493.222926436
Atomization enthalpy at 298.15 K (kcal/mol): -1500.333858424
Atomization free energy at 298.15 K (kcal/mol): -1396.7377701051