Molecule SMILES: CC(C)CC(C=O)C#C
Rotational constants A, B, C (GHz): 2.1958, 1.01759, 0.80293
Dipole moment mu (Debye): 2.1925
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1515.3353
Zero-point vibrational energy (Hartree): 0.178294
Internal energy at 0 K (Hartree): -387.07329
Internal energy at 298.15 K (Hartree): -387.062364
Enthalpy at 298.15 K (Hartree): -387.06142
Free energy at 298.15 K (Hartree): -387.110047
Heat capacity at 298.15 K (cal/mol K): 38.976
Atomization energy at 0 K (kcal/mol): -2027.6441038311
Atomization energy at 298.15 K (kcal/mol): -2039.4525681931
Atomization enthalpy at 298.15 K (kcal/mol): -2051.307468221
Atomization free energy at 298.15 K (kcal/mol): -1888.0835921951