Molecule SMILES: CC(C)CCC(C)C#C
Rotational constants A, B, C (GHz): 3.21909, 0.67454, 0.58072
Dipole moment mu (Debye): 0.7452
Isotropic polarizability alpha (Bohr^3): 95.97
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1993.7185
Zero-point vibrational energy (Hartree): 0.225626
Internal energy at 0 K (Hartree): -352.339128
Internal energy at 298.15 K (Hartree): -352.327411
Enthalpy at 298.15 K (Hartree): -352.326467
Free energy at 298.15 K (Hartree): -352.37689
Heat capacity at 298.15 K (cal/mol K): 42.722
Atomization energy at 0 K (kcal/mol): -2330.4504543081
Atomization energy at 298.15 K (kcal/mol): -2345.3173975361
Atomization enthalpy at 298.15 K (kcal/mol): -2359.544281584
Atomization free energy at 298.15 K (kcal/mol): -2165.0346893451