Molecule SMILES: CCCOC(=O)CC#C
Rotational constants A, B, C (GHz): 7.47297, 0.58458, 0.54952
Dipole moment mu (Debye): 2.3734
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 2005.8022
Zero-point vibrational energy (Hartree): 0.155537
Internal energy at 0 K (Hartree): -423.032274
Internal energy at 298.15 K (Hartree): -423.021613
Enthalpy at 298.15 K (Hartree): -423.020669
Free energy at 298.15 K (Hartree): -423.07
Heat capacity at 298.15 K (cal/mol K): 36.501
Atomization energy at 0 K (kcal/mol): -1865.572961838
Atomization energy at 298.15 K (kcal/mol): -1875.769983088
Atomization enthalpy at 298.15 K (kcal/mol): -1886.438891106
Atomization free energy at 298.15 K (kcal/mol): -1739.735444523