Molecule SMILES: COC(C)(C#N)C(C)=O
Rotational constants A, B, C (GHz): 1.97431, 1.37147, 1.27325
Dipole moment mu (Debye): 3.3697
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1157.0918
Zero-point vibrational energy (Hartree): 0.14295
Internal energy at 0 K (Hartree): -439.104992
Internal energy at 298.15 K (Hartree): -439.094318
Enthalpy at 298.15 K (Hartree): -439.093374
Free energy at 298.15 K (Hartree): -439.141138
Heat capacity at 298.15 K (cal/mol K): 36.856
Atomization energy at 0 K (kcal/mol): -1762.599989956
Atomization energy at 298.15 K (kcal/mol): -1771.899673336
Atomization enthalpy at 298.15 K (kcal/mol): -1781.975585349
Atomization free energy at 298.15 K (kcal/mol): -1642.148382388