Molecule SMILES: C#CCCCC(=O)CO
Rotational constants A, B, C (GHz): 6.75753, 0.52408, 0.49392
Dipole moment mu (Debye): 4.0823
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 2134.8433
Zero-point vibrational energy (Hartree): 0.154761
Internal energy at 0 K (Hartree): -423.001314
Internal energy at 298.15 K (Hartree): -422.990422
Enthalpy at 298.15 K (Hartree): -422.989478
Free energy at 298.15 K (Hartree): -423.039239
Heat capacity at 298.15 K (cal/mol K): 37.313
Atomization energy at 0 K (kcal/mol): -1846.145283198
Atomization energy at 298.15 K (kcal/mol): -1856.1973498691
Atomization enthalpy at 298.15 K (kcal/mol): -1866.866257887
Atomization free energy at 298.15 K (kcal/mol): -1720.432640174