Molecule SMILES: CC#CCCC(C)CO
Rotational constants A, B, C (GHz): 4.96394, 0.49209, 0.46416
Dipole moment mu (Debye): 1.4405
Isotropic polarizability alpha (Bohr^3): 92.09
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 2393.068
Zero-point vibrational energy (Hartree): 0.202486
Internal energy at 0 K (Hartree): -388.271331
Internal energy at 298.15 K (Hartree): -388.259323
Enthalpy at 298.15 K (Hartree): -388.258378
Free energy at 298.15 K (Hartree): -388.310981
Heat capacity at 298.15 K (cal/mol K): 41.01
Atomization energy at 0 K (kcal/mol): -2151.573993786
Atomization energy at 298.15 K (kcal/mol): -2164.4805988981
Atomization enthalpy at 298.15 K (kcal/mol): -2177.520863427
Atomization free energy at 298.15 K (kcal/mol): -2000.4579039151