Molecule SMILES: CC(C)(C#C)OCC#C
Rotational constants A, B, C (GHz): 2.91746, 0.90343, 0.81596
Dipole moment mu (Debye): 1.6596
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1482.3736
Zero-point vibrational energy (Hartree): 0.153364
Internal energy at 0 K (Hartree): -385.80526
Internal energy at 298.15 K (Hartree): -385.794455
Enthalpy at 298.15 K (Hartree): -385.793511
Free energy at 298.15 K (Hartree): -385.842113
Heat capacity at 298.15 K (cal/mol K): 39.215
Atomization energy at 0 K (kcal/mol): -1859.795486475
Atomization energy at 298.15 K (kcal/mol): -1869.9027739381
Atomization enthalpy at 298.15 K (kcal/mol): -1880.571681956
Atomization free energy at 298.15 K (kcal/mol): -1733.666177475