Molecule SMILES: CC(CC(C)=O)C#C
Rotational constants A, B, C (GHz): 4.1093, 1.09018, 0.96191
Dipole moment mu (Debye): 2.3407
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1245.3007
Zero-point vibrational energy (Hartree): 0.14971
Internal energy at 0 K (Hartree): -347.800058
Internal energy at 298.15 K (Hartree): -347.790337
Enthalpy at 298.15 K (Hartree): -347.789393
Free energy at 298.15 K (Hartree): -347.835053
Heat capacity at 298.15 K (cal/mol K): 34.302
Atomization energy at 0 K (kcal/mol): -1760.379235605
Atomization energy at 298.15 K (kcal/mol): -1770.2775625711
Atomization enthalpy at 298.15 K (kcal/mol): -1780.354102093
Atomization free energy at 298.15 K (kcal/mol): -1642.2111332881