Molecule SMILES: O=CC(CCC#C)C#C
Rotational constants A, B, C (GHz): 2.54238, 0.87162, 0.67734
Dipole moment mu (Debye): 2.0598
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1597.1593
Zero-point vibrational energy (Hartree): 0.131266
Internal energy at 0 K (Hartree): -384.628763
Internal energy at 298.15 K (Hartree): -384.618523
Enthalpy at 298.15 K (Hartree): -384.617579
Free energy at 298.15 K (Hartree): -384.665196
Heat capacity at 298.15 K (cal/mol K): 35.837
Atomization energy at 0 K (kcal/mol): -1749.384650416
Atomization energy at 298.15 K (kcal/mol): -1758.069374976
Atomization enthalpy at 298.15 K (kcal/mol): -1767.552290984
Atomization free energy at 298.15 K (kcal/mol): -1636.362749408