Molecule SMILES: CC(OCCC=O)C#C
Rotational constants A, B, C (GHz): 4.66439, 0.58553, 0.54052
Dipole moment mu (Debye): 2.6578
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1980.66
Zero-point vibrational energy (Hartree): 0.154286
Internal energy at 0 K (Hartree): -422.987234
Internal energy at 298.15 K (Hartree): -422.976473
Enthalpy at 298.15 K (Hartree): -422.975529
Free energy at 298.15 K (Hartree): -423.025045
Heat capacity at 298.15 K (cal/mol K): 36.772
Atomization energy at 0 K (kcal/mol): -1837.3099564781
Atomization energy at 298.15 K (kcal/mol): -1847.4442268281
Atomization enthalpy at 298.15 K (kcal/mol): -1858.113134846
Atomization free energy at 298.15 K (kcal/mol): -1711.5257774281