Molecule SMILES: CCCOC(=O)C#C
Rotational constants A, B, C (GHz): 6.20521, 0.88158, 0.78317
Dipole moment mu (Debye): 2.0815
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1425.1823
Zero-point vibrational energy (Hartree): 0.127698
Internal energy at 0 K (Hartree): -383.738228
Internal energy at 298.15 K (Hartree): -383.729098
Enthalpy at 298.15 K (Hartree): -383.728153
Free energy at 298.15 K (Hartree): -383.773038
Heat capacity at 298.15 K (cal/mol K): 31.225
Atomization energy at 0 K (kcal/mol): -1585.2471212861
Atomization energy at 298.15 K (kcal/mol): -1593.738573074
Atomization enthalpy at 298.15 K (kcal/mol): -1602.6284930771
Atomization free energy at 298.15 K (kcal/mol): -1480.077867904