Molecule SMILES: CC(COCCO)C#C
Rotational constants A, B, C (GHz): 4.23727, 0.65285, 0.58696
Dipole moment mu (Debye): 1.5397
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1881.0449
Zero-point vibrational energy (Hartree): 0.179334
Internal energy at 0 K (Hartree): -424.181564
Internal energy at 298.15 K (Hartree): -424.170629
Enthalpy at 298.15 K (Hartree): -424.169684
Free energy at 298.15 K (Hartree): -424.218755
Heat capacity at 298.15 K (cal/mol K): 38.68
Atomization energy at 0 K (kcal/mol): -1958.9111605341
Atomization energy at 298.15 K (kcal/mol): -1970.7133498061
Atomization enthalpy at 298.15 K (kcal/mol): -1982.567622325
Atomization free energy at 298.15 K (kcal/mol): -1819.366964132