Molecule SMILES: C1C(=O)COC(O1)C#N
Rotational constants A, B, C (GHz): 4.74266, 1.05723, 0.89264
Dipole moment mu (Debye): 3.3098
Isotropic polarizability alpha (Bohr^3): 62.8
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1199.0496
Zero-point vibrational energy (Hartree): 0.10013
Internal energy at 0 K (Hartree): -473.827148
Internal energy at 298.15 K (Hartree): -473.819291
Enthalpy at 298.15 K (Hartree): -473.818347
Free energy at 298.15 K (Hartree): -473.860179
Heat capacity at 298.15 K (cal/mol K): 28.122
Atomization energy at 0 K (kcal/mol): -1452.2597664251
Atomization energy at 298.15 K (kcal/mol): -1459.772304173
Atomization enthalpy at 298.15 K (kcal/mol): -1467.476232166
Atomization free energy at 298.15 K (kcal/mol): -1356.339368194