Molecule SMILES: CC#CCC(C)CCO
Rotational constants A, B, C (GHz): 5.28707, 0.51008, 0.48948
Dipole moment mu (Debye): 1.4814
Isotropic polarizability alpha (Bohr^3): 91.89
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 2289.7383
Zero-point vibrational energy (Hartree): 0.202602
Internal energy at 0 K (Hartree): -388.270691
Internal energy at 298.15 K (Hartree): -388.258762
Enthalpy at 298.15 K (Hartree): -388.257818
Free energy at 298.15 K (Hartree): -388.309807
Heat capacity at 298.15 K (cal/mol K): 40.93
Atomization energy at 0 K (kcal/mol): -2151.1723880261
Atomization energy at 298.15 K (kcal/mol): -2164.1285663491
Atomization enthalpy at 298.15 K (kcal/mol): -2177.169458387
Atomization free energy at 298.15 K (kcal/mol): -1999.721208349