Molecule SMILES: CC(C)(C=O)C#CC#C
Rotational constants A, B, C (GHz): 3.18792, 0.77987, 0.72961
Dipole moment mu (Debye): 2.0907
Isotropic polarizability alpha (Bohr^3): 92.95
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1593.4909
Zero-point vibrational energy (Hartree): 0.131204
Internal energy at 0 K (Hartree): -384.651637
Internal energy at 298.15 K (Hartree): -384.641316
Enthalpy at 298.15 K (Hartree): -384.640372
Free energy at 298.15 K (Hartree): -384.687242
Heat capacity at 298.15 K (cal/mol K): 36.749
Atomization energy at 0 K (kcal/mol): -1763.738291282
Atomization energy at 298.15 K (kcal/mol): -1772.3721876131
Atomization enthalpy at 298.15 K (kcal/mol): -1781.855103621
Atomization free energy at 298.15 K (kcal/mol): -1650.1968128221