Molecule SMILES: CCC(=O)C(C)(O)C#N
Rotational constants A, B, C (GHz): 2.29763, 1.13709, 1.07894
Dipole moment mu (Debye): 3.1917
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1269.9566
Zero-point vibrational energy (Hartree): 0.14332
Internal energy at 0 K (Hartree): -439.115507
Internal energy at 298.15 K (Hartree): -439.104865
Enthalpy at 298.15 K (Hartree): -439.103921
Free energy at 298.15 K (Hartree): -439.152034
Heat capacity at 298.15 K (cal/mol K): 37.188
Atomization energy at 0 K (kcal/mol): -1769.1982470911
Atomization energy at 298.15 K (kcal/mol): -1778.5180107591
Atomization enthalpy at 298.15 K (kcal/mol): -1788.593922772
Atomization free energy at 298.15 K (kcal/mol): -1648.985720452