Molecule SMILES: C(C(=O)C#N)OC=O
Rotational constants A, B, C (GHz): 7.30964, 1.00091, 0.9153
Dipole moment mu (Debye): 2.7614
Isotropic polarizability alpha (Bohr^3): 54.42
HOMO energy (Hartree): -0.301
LUMO energy (Hartree): -0.1128
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1137.2067
Zero-point vibrational energy (Hartree): 0.069429
Internal energy at 0 K (Hartree): -434.561192
Internal energy at 298.15 K (Hartree): -434.553231
Enthalpy at 298.15 K (Hartree): -434.552287
Free energy at 298.15 K (Hartree): -434.59475
Heat capacity at 298.15 K (cal/mol K): 25.746
Atomization energy at 0 K (kcal/mol): -1189.5606536831
Atomization energy at 298.15 K (kcal/mol): -1194.341644754
Atomization enthalpy at 298.15 K (kcal/mol): -1200.267212241
Atomization free energy at 298.15 K (kcal/mol): -1116.469032872