Molecule SMILES: COC(CC(C)=O)C#C
Rotational constants A, B, C (GHz): 2.57865, 0.98849, 0.81564
Dipole moment mu (Debye): 1.8317
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1471.6978
Zero-point vibrational energy (Hartree): 0.154196
Internal energy at 0 K (Hartree): -423.001054
Internal energy at 298.15 K (Hartree): -422.990227
Enthalpy at 298.15 K (Hartree): -422.989283
Free energy at 298.15 K (Hartree): -423.038277
Heat capacity at 298.15 K (cal/mol K): 37.462
Atomization energy at 0 K (kcal/mol): -1845.9821308581
Atomization energy at 298.15 K (kcal/mol): -1856.0749856141
Atomization enthalpy at 298.15 K (kcal/mol): -1866.743893632
Atomization free energy at 298.15 K (kcal/mol): -1719.8289765161