Molecule SMILES: CC(C#C)C1OC1C#C
Rotational constants A, B, C (GHz): 2.26262, 1.21458, 0.95545
Dipole moment mu (Debye): 1.1564
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1281.3856
Zero-point vibrational energy (Hartree): 0.131965
Internal energy at 0 K (Hartree): -384.59876
Internal energy at 298.15 K (Hartree): -384.589167
Enthalpy at 298.15 K (Hartree): -384.588222
Free energy at 298.15 K (Hartree): -384.633535
Heat capacity at 298.15 K (cal/mol K): 35.184
Atomization energy at 0 K (kcal/mol): -1730.5574978891
Atomization energy at 298.15 K (kcal/mol): -1739.648220772
Atomization enthalpy at 298.15 K (kcal/mol): -1749.130509271
Atomization free energy at 298.15 K (kcal/mol): -1616.4951869591