Molecule SMILES: CC(OC(=O)C#C)C#C
Rotational constants A, B, C (GHz): 3.21525, 0.93799, 0.81023
Dipole moment mu (Debye): 1.6218
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1402.118
Zero-point vibrational energy (Hartree): 0.108166
Internal energy at 0 K (Hartree): -420.581062
Internal energy at 298.15 K (Hartree): -420.571419
Enthalpy at 298.15 K (Hartree): -420.570475
Free energy at 298.15 K (Hartree): -420.616257
Heat capacity at 298.15 K (cal/mol K): 34.121
Atomization energy at 0 K (kcal/mol): -1583.118610758
Atomization energy at 298.15 K (kcal/mol): -1590.400225194
Atomization enthalpy at 298.15 K (kcal/mol): -1598.697149192
Atomization free energy at 298.15 K (kcal/mol): -1482.4347917081