Molecule SMILES: c1c(c(no1)C#N)C=O
Rotational constants A, B, C (GHz): 2.26472, 1.60708, 0.94002
Dipole moment mu (Debye): 2.5833
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.2878
LUMO energy (Hartree): -0.0893
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1102.5183
Zero-point vibrational energy (Hartree): 0.06593
Internal energy at 0 K (Hartree): -451.550555
Internal energy at 298.15 K (Hartree): -451.543335
Enthalpy at 298.15 K (Hartree): -451.542391
Free energy at 298.15 K (Hartree): -451.582905
Heat capacity at 298.15 K (cal/mol K): 25.085
Atomization energy at 0 K (kcal/mol): -1267.109470921
Atomization energy at 298.15 K (kcal/mol): -1272.3560736701
Atomization enthalpy at 298.15 K (kcal/mol): -1278.2810136481
Atomization free energy at 298.15 K (kcal/mol): -1190.766098472