Molecule SMILES: CC(=O)COC(=O)C#N
Rotational constants A, B, C (GHz): 4.16641, 0.7953, 0.67419
Dipole moment mu (Debye): 5.3213
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0753
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1559.0679
Zero-point vibrational energy (Hartree): 0.097114
Internal energy at 0 K (Hartree): -473.864697
Internal energy at 298.15 K (Hartree): -473.855014
Enthalpy at 298.15 K (Hartree): -473.85407
Free energy at 298.15 K (Hartree): -473.902707
Heat capacity at 298.15 K (cal/mol K): 31.391
Atomization energy at 0 K (kcal/mol): -1475.8221018661
Atomization energy at 298.15 K (kcal/mol): -1482.18880818
Atomization enthalpy at 298.15 K (kcal/mol): -1489.892736173
Atomization free energy at 298.15 K (kcal/mol): -1383.026070946