Molecule SMILES: CCC(OCCO)C#C
Rotational constants A, B, C (GHz): 1.87205, 1.05908, 0.76973
Dipole moment mu (Debye): 2.1454
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1565.3612
Zero-point vibrational energy (Hartree): 0.179204
Internal energy at 0 K (Hartree): -424.181637
Internal energy at 298.15 K (Hartree): -424.170742
Enthalpy at 298.15 K (Hartree): -424.169797
Free energy at 298.15 K (Hartree): -424.218623
Heat capacity at 298.15 K (cal/mol K): 38.749
Atomization energy at 0 K (kcal/mol): -1958.9569686911
Atomization energy at 298.15 K (kcal/mol): -1970.7842583231
Atomization enthalpy at 298.15 K (kcal/mol): -1982.638530842
Atomization free energy at 298.15 K (kcal/mol): -1819.284132944