Molecule SMILES: CC(O)C(C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.1691, 1.29659, 0.96768
Dipole moment mu (Debye): 4.6653
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): -0.0825
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1266.6534
Zero-point vibrational energy (Hartree): 0.144249
Internal energy at 0 K (Hartree): -439.108034
Internal energy at 298.15 K (Hartree): -439.097628
Enthalpy at 298.15 K (Hartree): -439.096684
Free energy at 298.15 K (Hartree): -439.144033
Heat capacity at 298.15 K (cal/mol K): 36.409
Atomization energy at 0 K (kcal/mol): -1764.508872334
Atomization energy at 298.15 K (kcal/mol): -1773.976728126
Atomization enthalpy at 298.15 K (kcal/mol): -1784.052640139
Atomization free energy at 298.15 K (kcal/mol): -1643.965020943