Molecule SMILES: c1c(c[nH]c1CO)C#N
Rotational constants A, B, C (GHz): 4.20867, 0.92754, 0.77088
Dipole moment mu (Debye): 7.6503
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1387.5808
Zero-point vibrational energy (Hartree): 0.114032
Internal energy at 0 K (Hartree): -416.855052
Internal energy at 298.15 K (Hartree): -416.846666
Enthalpy at 298.15 K (Hartree): -416.845721
Free energy at 298.15 K (Hartree): -416.889175
Heat capacity at 298.15 K (cal/mol K): 30.069
Atomization energy at 0 K (kcal/mol): -1594.1746918291
Atomization energy at 298.15 K (kcal/mol): -1602.2444575691
Atomization enthalpy at 298.15 K (kcal/mol): -1610.540754058
Atomization free energy at 298.15 K (kcal/mol): -1492.4579929651