Molecule SMILES: c1c(oc(=O)[nH]1)CC#N
Rotational constants A, B, C (GHz): 6.06167, 0.90957, 0.79476
Dipole moment mu (Debye): 1.131
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1304.013
Zero-point vibrational energy (Hartree): 0.089903
Internal energy at 0 K (Hartree): -452.812431
Internal energy at 298.15 K (Hartree): -452.804653
Enthalpy at 298.15 K (Hartree): -452.803709
Free energy at 298.15 K (Hartree): -452.845555
Heat capacity at 298.15 K (cal/mol K): 27.69
Atomization energy at 0 K (kcal/mol): -1431.0963978911
Atomization energy at 298.15 K (kcal/mol): -1437.769956106
Atomization enthalpy at 298.15 K (kcal/mol): -1444.880888094
Atomization free energy at 298.15 K (kcal/mol): -1341.8677556361