Molecule SMILES: COC(C#N)C(C)=O
Rotational constants A, B, C (GHz): 2.60261, 1.79706, 1.15005
Dipole moment mu (Debye): 2.7748
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1024.798
Zero-point vibrational energy (Hartree): 0.115137
Internal energy at 0 K (Hartree): -399.808909
Internal energy at 298.15 K (Hartree): -399.799681
Enthalpy at 298.15 K (Hartree): -399.798737
Free energy at 298.15 K (Hartree): -399.843671
Heat capacity at 298.15 K (cal/mol K): 30.714
Atomization energy at 0 K (kcal/mol): -1480.9959135711
Atomization energy at 298.15 K (kcal/mol): -1488.536689224
Atomization enthalpy at 298.15 K (kcal/mol): -1496.834240731
Atomization free energy at 298.15 K (kcal/mol): -1382.173913724