Molecule SMILES: c1coc(=O)c(n1)C#N
Rotational constants A, B, C (GHz): 3.18193, 1.56887, 1.05078
Dipole moment mu (Debye): 6.185
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.1226
HOMO-LUMO gap (Hartree): 0.1552
Electronic spatial extent r2 (Bohr^2): 1009.367
Zero-point vibrational energy (Hartree): 0.066639
Internal energy at 0 K (Hartree): -451.590161
Internal energy at 298.15 K (Hartree): -451.583295
Enthalpy at 298.15 K (Hartree): -451.582351
Free energy at 298.15 K (Hartree): -451.621914
Heat capacity at 298.15 K (cal/mol K): 24.798
Atomization energy at 0 K (kcal/mol): -1291.9625923751
Atomization energy at 298.15 K (kcal/mol): -1297.43133331
Atomization enthalpy at 298.15 K (kcal/mol): -1303.356273288
Atomization free energy at 298.15 K (kcal/mol): -1215.244597053