Molecule SMILES: CC(CC(O)C#C)C#C
Rotational constants A, B, C (GHz): 2.64276, 0.88477, 0.81983
Dipole moment mu (Debye): 1.6724
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1503.7197
Zero-point vibrational energy (Hartree): 0.154941
Internal energy at 0 K (Hartree): -385.820574
Internal energy at 298.15 K (Hartree): -385.809925
Enthalpy at 298.15 K (Hartree): -385.808981
Free energy at 298.15 K (Hartree): -385.856443
Heat capacity at 298.15 K (cal/mol K): 38.817
Atomization energy at 0 K (kcal/mol): -1869.4051593011
Atomization energy at 298.15 K (kcal/mol): -1879.6103381681
Atomization enthalpy at 298.15 K (kcal/mol): -1890.279246186
Atomization free energy at 298.15 K (kcal/mol): -1742.6583814451