Molecule SMILES: CC(C#C)(C#C)OC
Rotational constants A, B, C (GHz): 2.1912, 1.88158, 1.63118
Dipole moment mu (Debye): 0.8214
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 938.2144
Zero-point vibrational energy (Hartree): 0.125614
Internal energy at 0 K (Hartree): -346.517391
Internal energy at 298.15 K (Hartree): -346.50802
Enthalpy at 298.15 K (Hartree): -346.507076
Free energy at 298.15 K (Hartree): -346.550701
Heat capacity at 298.15 K (cal/mol K): 34.087
Atomization energy at 0 K (kcal/mol): -1583.345769016
Atomization energy at 298.15 K (kcal/mol): -1591.686618644
Atomization enthalpy at 298.15 K (kcal/mol): -1600.577166156
Atomization free energy at 298.15 K (kcal/mol): -1477.491275806