Molecule SMILES: c1c(c(no1)CO)C#N
Rotational constants A, B, C (GHz): 2.04347, 1.75262, 0.99386
Dipole moment mu (Debye): 2.691
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2865
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1101.0067
Zero-point vibrational energy (Hartree): 0.089765
Internal energy at 0 K (Hartree): -452.743378
Internal energy at 298.15 K (Hartree): -452.735528
Enthalpy at 298.15 K (Hartree): -452.734584
Free energy at 298.15 K (Hartree): -452.776771
Heat capacity at 298.15 K (cal/mol K): 27.652
Atomization energy at 0 K (kcal/mol): -1387.7650189141
Atomization energy at 298.15 K (kcal/mol): -1394.393396481
Atomization enthalpy at 298.15 K (kcal/mol): -1401.504328469
Atomization free energy at 298.15 K (kcal/mol): -1298.70517658