Molecule SMILES: CC(CO)C#CC#C
Rotational constants A, B, C (GHz): 6.13596, 0.78313, 0.71438
Dipole moment mu (Debye): 1.4974
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1519.6357
Zero-point vibrational energy (Hartree): 0.127521
Internal energy at 0 K (Hartree): -346.5491
Internal energy at 298.15 K (Hartree): -346.539676
Enthalpy at 298.15 K (Hartree): -346.538732
Free energy at 298.15 K (Hartree): -346.583339
Heat capacity at 298.15 K (cal/mol K): 33.283
Atomization energy at 0 K (kcal/mol): -1603.243451897
Atomization energy at 298.15 K (kcal/mol): -1611.551043548
Atomization enthalpy at 298.15 K (kcal/mol): -1620.44159106
Atomization free energy at 298.15 K (kcal/mol): -1497.9719145481