Molecule SMILES: CC(CC#C)C(O)C#C
Rotational constants A, B, C (GHz): 3.55201, 0.83654, 0.77117
Dipole moment mu (Debye): 1.3621
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1506.4382
Zero-point vibrational energy (Hartree): 0.15487
Internal energy at 0 K (Hartree): -385.820299
Internal energy at 298.15 K (Hartree): -385.809665
Enthalpy at 298.15 K (Hartree): -385.808721
Free energy at 298.15 K (Hartree): -385.855896
Heat capacity at 298.15 K (cal/mol K): 38.88
Atomization energy at 0 K (kcal/mol): -1869.232594326
Atomization energy at 298.15 K (kcal/mol): -1879.4471858281
Atomization enthalpy at 298.15 K (kcal/mol): -1890.116093846
Atomization free energy at 298.15 K (kcal/mol): -1742.315134022