Molecule SMILES: CC(O)C(C)C#CC#C
Rotational constants A, B, C (GHz): 2.5956, 0.84674, 0.7418
Dipole moment mu (Debye): 1.0402
Isotropic polarizability alpha (Bohr^3): 93.79
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1602.1463
Zero-point vibrational energy (Hartree): 0.155553
Internal energy at 0 K (Hartree): -385.844985
Internal energy at 298.15 K (Hartree): -385.834394
Enthalpy at 298.15 K (Hartree): -385.83345
Free energy at 298.15 K (Hartree): -385.88065
Heat capacity at 298.15 K (cal/mol K): 38.642
Atomization energy at 0 K (kcal/mol): -1884.7232815001
Atomization energy at 298.15 K (kcal/mol): -1894.964855889
Atomization enthalpy at 298.15 K (kcal/mol): -1905.633763907
Atomization free energy at 298.15 K (kcal/mol): -1757.848491808