Molecule SMILES: CCCCCC(O)C#C
Rotational constants A, B, C (GHz): 4.88257, 0.50959, 0.47685
Dipole moment mu (Debye): 1.267
Isotropic polarizability alpha (Bohr^3): 89.55
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 2334.5566
Zero-point vibrational energy (Hartree): 0.202546
Internal energy at 0 K (Hartree): -388.262854
Internal energy at 298.15 K (Hartree): -388.25141
Enthalpy at 298.15 K (Hartree): -388.250466
Free energy at 298.15 K (Hartree): -388.300388
Heat capacity at 298.15 K (cal/mol K): 40.81
Atomization energy at 0 K (kcal/mol): -2146.2545999931
Atomization energy at 298.15 K (kcal/mol): -2159.5151201811
Atomization enthalpy at 298.15 K (kcal/mol): -2172.556012219
Atomization free energy at 298.15 K (kcal/mol): -1993.8107010781