Molecule SMILES: CC(O)C(OC=O)C#N
Rotational constants A, B, C (GHz): 2.12388, 1.18958, 0.79802
Dipole moment mu (Debye): 4.9725
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2978
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1366.363
Zero-point vibrational energy (Hartree): 0.120684
Internal energy at 0 K (Hartree): -475.044268
Internal energy at 298.15 K (Hartree): -475.03423
Enthalpy at 298.15 K (Hartree): -475.033286
Free energy at 298.15 K (Hartree): -475.080536
Heat capacity at 298.15 K (cal/mol K): 34.053
Atomization energy at 0 K (kcal/mol): -1588.1619005911
Atomization energy at 298.15 K (kcal/mol): -1596.082946698
Atomization enthalpy at 298.15 K (kcal/mol): -1604.972866701
Atomization free energy at 298.15 K (kcal/mol): -1480.901787221