Molecule SMILES: c1c(c(on1)CO)C#N
Rotational constants A, B, C (GHz): 2.2964, 1.68546, 0.98818
Dipole moment mu (Debye): 1.9176
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1090.2412
Zero-point vibrational energy (Hartree): 0.089554
Internal energy at 0 K (Hartree): -452.745186
Internal energy at 298.15 K (Hartree): -452.737309
Enthalpy at 298.15 K (Hartree): -452.736365
Free energy at 298.15 K (Hartree): -452.778537
Heat capacity at 298.15 K (cal/mol K): 27.685
Atomization energy at 0 K (kcal/mol): -1388.899555186
Atomization energy at 298.15 K (kcal/mol): -1395.51099001
Atomization enthalpy at 298.15 K (kcal/mol): -1402.621921998
Atomization free energy at 298.15 K (kcal/mol): -1299.813357474