Molecule SMILES: CC#CCCCC(=O)C
Rotational constants A, B, C (GHz): 5.62948, 0.48229, 0.45037
Dipole moment mu (Debye): 2.3925
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 2430.5743
Zero-point vibrational energy (Hartree): 0.178147
Internal energy at 0 K (Hartree): -387.098632
Internal energy at 298.15 K (Hartree): -387.086897
Enthalpy at 298.15 K (Hartree): -387.085953
Free energy at 298.15 K (Hartree): -387.139503
Heat capacity at 298.15 K (cal/mol K): 38.77
Atomization energy at 0 K (kcal/mol): -2043.5464369091
Atomization energy at 298.15 K (kcal/mol): -2054.8472464901
Atomization enthalpy at 298.15 K (kcal/mol): -2066.702146518
Atomization free energy at 298.15 K (kcal/mol): -1906.5674972991