Molecule SMILES: CC(C#N)C(O)C(C)=O
Rotational constants A, B, C (GHz): 2.8127, 1.03244, 0.96405
Dipole moment mu (Debye): 4.9358
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2856
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1296.0488
Zero-point vibrational energy (Hartree): 0.144442
Internal energy at 0 K (Hartree): -439.122257
Internal energy at 298.15 K (Hartree): -439.112047
Enthalpy at 298.15 K (Hartree): -439.111102
Free energy at 298.15 K (Hartree): -439.157944
Heat capacity at 298.15 K (cal/mol K): 35.841
Atomization energy at 0 K (kcal/mol): -1773.433932841
Atomization energy at 298.15 K (kcal/mol): -1783.0247803971
Atomization enthalpy at 298.15 K (kcal/mol): -1793.100064901
Atomization free energy at 298.15 K (kcal/mol): -1652.694298642