Molecule SMILES: CCOCCC(=O)C#C
Rotational constants A, B, C (GHz): 5.50805, 0.5601, 0.5149
Dipole moment mu (Debye): 1.8299
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 2098.4648
Zero-point vibrational energy (Hartree): 0.15488
Internal energy at 0 K (Hartree): -422.999749
Internal energy at 298.15 K (Hartree): -422.989014
Enthalpy at 298.15 K (Hartree): -422.98807
Free energy at 298.15 K (Hartree): -423.037182
Heat capacity at 298.15 K (cal/mol K): 36.558
Atomization energy at 0 K (kcal/mol): -1845.1632316131
Atomization energy at 298.15 K (kcal/mol): -1855.313817197
Atomization enthalpy at 298.15 K (kcal/mol): -1865.982725215
Atomization free energy at 298.15 K (kcal/mol): -1719.141854161