Molecule SMILES: c1c(oc(=O)cn1)C#N
Rotational constants A, B, C (GHz): 3.52929, 1.32225, 0.96188
Dipole moment mu (Debye): 2.8763
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2815
LUMO energy (Hartree): -0.1221
HOMO-LUMO gap (Hartree): 0.1594
Electronic spatial extent r2 (Bohr^2): 1085.0242
Zero-point vibrational energy (Hartree): 0.066556
Internal energy at 0 K (Hartree): -451.589679
Internal energy at 298.15 K (Hartree): -451.582764
Enthalpy at 298.15 K (Hartree): -451.58182
Free energy at 298.15 K (Hartree): -451.621501
Heat capacity at 298.15 K (cal/mol K): 24.855
Atomization energy at 0 K (kcal/mol): -1291.660133037
Atomization energy at 298.15 K (kcal/mol): -1297.098126031
Atomization enthalpy at 298.15 K (kcal/mol): -1303.023066009
Atomization free energy at 298.15 K (kcal/mol): -1214.9854358361