Molecule SMILES: CC(C)CCC#CCO
Rotational constants A, B, C (GHz): 4.57214, 0.45894, 0.4459
Dipole moment mu (Debye): 1.2705
Isotropic polarizability alpha (Bohr^3): 92.99
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 2536.5072
Zero-point vibrational energy (Hartree): 0.202573
Internal energy at 0 K (Hartree): -388.264986
Internal energy at 298.15 K (Hartree): -388.253184
Enthalpy at 298.15 K (Hartree): -388.25224
Free energy at 298.15 K (Hartree): -388.30453
Heat capacity at 298.15 K (cal/mol K): 40.82
Atomization energy at 0 K (kcal/mol): -2147.5924491811
Atomization energy at 298.15 K (kcal/mol): -2160.6283211471
Atomization enthalpy at 298.15 K (kcal/mol): -2173.669213185
Atomization free energy at 298.15 K (kcal/mol): -1996.4098433561