Molecule SMILES: CC(CC#C)(CC#C)O
Rotational constants A, B, C (GHz): 4.35593, 0.84724, 0.83186
Dipole moment mu (Debye): 1.5596
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1434.0526
Zero-point vibrational energy (Hartree): 0.153747
Internal energy at 0 K (Hartree): -385.824192
Internal energy at 298.15 K (Hartree): -385.81347
Enthalpy at 298.15 K (Hartree): -385.812526
Free energy at 298.15 K (Hartree): -385.859654
Heat capacity at 298.15 K (cal/mol K): 39.596
Atomization energy at 0 K (kcal/mol): -1871.675486863
Atomization energy at 298.15 K (kcal/mol): -1881.834857573
Atomization enthalpy at 298.15 K (kcal/mol): -1892.503765591
Atomization free energy at 298.15 K (kcal/mol): -1744.673312844