Molecule SMILES: CC(C)OC(C#C)C#C
Rotational constants A, B, C (GHz): 2.18025, 1.07947, 0.8664
Dipole moment mu (Debye): 1.2342
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1436.1635
Zero-point vibrational energy (Hartree): 0.153863
Internal energy at 0 K (Hartree): -385.807257
Internal energy at 298.15 K (Hartree): -385.796562
Enthalpy at 298.15 K (Hartree): -385.795617
Free energy at 298.15 K (Hartree): -385.843506
Heat capacity at 298.15 K (cal/mol K): 38.666
Atomization energy at 0 K (kcal/mol): -1861.048621948
Atomization energy at 298.15 K (kcal/mol): -1871.224935401
Atomization enthalpy at 298.15 K (kcal/mol): -1881.89321591
Atomization free energy at 298.15 K (kcal/mol): -1734.540297512