Molecule SMILES: c1c(nco1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.79585, 1.23322, 0.93081
Dipole moment mu (Debye): 5.2323
Isotropic polarizability alpha (Bohr^3): 64.06
HOMO energy (Hartree): -0.2897
LUMO energy (Hartree): -0.1057
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1114.0023
Zero-point vibrational energy (Hartree): 0.06668
Internal energy at 0 K (Hartree): -451.588119
Internal energy at 298.15 K (Hartree): -451.580997
Enthalpy at 298.15 K (Hartree): -451.580053
Free energy at 298.15 K (Hartree): -451.620598
Heat capacity at 298.15 K (cal/mol K): 24.665
Atomization energy at 0 K (kcal/mol): -1290.6812189971
Atomization energy at 298.15 K (kcal/mol): -1295.989317628
Atomization enthalpy at 298.15 K (kcal/mol): -1301.914257606
Atomization free energy at 298.15 K (kcal/mol): -1214.418795209