Molecule SMILES: C#CCCCOCC=O
Rotational constants A, B, C (GHz): 10.26577, 0.42631, 0.41352
Dipole moment mu (Debye): 2.3901
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 2485.6213
Zero-point vibrational energy (Hartree): 0.154529
Internal energy at 0 K (Hartree): -422.987985
Internal energy at 298.15 K (Hartree): -422.977165
Enthalpy at 298.15 K (Hartree): -422.97622
Free energy at 298.15 K (Hartree): -423.02589
Heat capacity at 298.15 K (cal/mol K): 36.23
Atomization energy at 0 K (kcal/mol): -1837.781215737
Atomization energy at 298.15 K (kcal/mol): -1847.878463056
Atomization enthalpy at 298.15 K (kcal/mol): -1858.546743565
Atomization free energy at 298.15 K (kcal/mol): -1712.056022533