Molecule SMILES: CCCCOC(=O)C#C
Rotational constants A, B, C (GHz): 5.28462, 0.57215, 0.52293
Dipole moment mu (Debye): 2.0979
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 2085.7321
Zero-point vibrational energy (Hartree): 0.156139
Internal energy at 0 K (Hartree): -423.026617
Internal energy at 298.15 K (Hartree): -423.016156
Enthalpy at 298.15 K (Hartree): -423.015212
Free energy at 298.15 K (Hartree): -423.063551
Heat capacity at 298.15 K (cal/mol K): 36.08
Atomization energy at 0 K (kcal/mol): -1862.0231434251
Atomization energy at 298.15 K (kcal/mol): -1872.3456664751
Atomization enthalpy at 298.15 K (kcal/mol): -1883.0145744931
Atomization free energy at 298.15 K (kcal/mol): -1735.688638982