Molecule SMILES: COCC(O)C(=O)C#N
Rotational constants A, B, C (GHz): 1.93738, 1.3956, 0.87238
Dipole moment mu (Debye): 2.767
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0994
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1294.4164
Zero-point vibrational energy (Hartree): 0.120908
Internal energy at 0 K (Hartree): -475.019139
Internal energy at 298.15 K (Hartree): -475.009129
Enthalpy at 298.15 K (Hartree): -475.008184
Free energy at 298.15 K (Hartree): -475.055487
Heat capacity at 298.15 K (cal/mol K): 33.638
Atomization energy at 0 K (kcal/mol): -1572.3932269301
Atomization energy at 298.15 K (kcal/mol): -1580.331843289
Atomization enthalpy at 298.15 K (kcal/mol): -1589.2211357831
Atomization free energy at 298.15 K (kcal/mol): -1465.18331428