Molecule SMILES: OCC(CCC#C)C#C
Rotational constants A, B, C (GHz): 2.11155, 0.9135, 0.66729
Dipole moment mu (Debye): 1.9384
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1652.0065
Zero-point vibrational energy (Hartree): 0.155403
Internal energy at 0 K (Hartree): -385.818214
Internal energy at 298.15 K (Hartree): -385.807516
Enthalpy at 298.15 K (Hartree): -385.806572
Free energy at 298.15 K (Hartree): -385.854511
Heat capacity at 298.15 K (cal/mol K): 38.259
Atomization energy at 0 K (kcal/mol): -1867.9242380611
Atomization energy at 298.15 K (kcal/mol): -1878.0986689871
Atomization enthalpy at 298.15 K (kcal/mol): -1888.767577005
Atomization free energy at 298.15 K (kcal/mol): -1741.4460340571