Molecule SMILES: CC#CCCOC(=O)C
Rotational constants A, B, C (GHz): 6.21264, 0.51391, 0.4803
Dipole moment mu (Debye): 1.8015
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 2264.2207
Zero-point vibrational energy (Hartree): 0.155482
Internal energy at 0 K (Hartree): -423.047186
Internal energy at 298.15 K (Hartree): -423.03591
Enthalpy at 298.15 K (Hartree): -423.034965
Free energy at 298.15 K (Hartree): -423.087418
Heat capacity at 298.15 K (cal/mol K): 36.624
Atomization energy at 0 K (kcal/mol): -1874.9303760461
Atomization energy at 298.15 K (kcal/mol): -1884.7414792611
Atomization enthalpy at 298.15 K (kcal/mol): -1895.40975977
Atomization free energy at 298.15 K (kcal/mol): -1750.6653962851