Molecule SMILES: CC(C)CCCCC#C
Rotational constants A, B, C (GHz): 5.45464, 0.46949, 0.44714
Dipole moment mu (Debye): 0.8764
Isotropic polarizability alpha (Bohr^3): 96.54
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 2494.8663
Zero-point vibrational energy (Hartree): 0.22586
Internal energy at 0 K (Hartree): -352.339947
Internal energy at 298.15 K (Hartree): -352.32825
Enthalpy at 298.15 K (Hartree): -352.327306
Free energy at 298.15 K (Hartree): -352.37795
Heat capacity at 298.15 K (cal/mol K): 42.11
Atomization energy at 0 K (kcal/mol): -2330.964384179
Atomization energy at 298.15 K (kcal/mol): -2345.8438775871
Atomization enthalpy at 298.15 K (kcal/mol): -2360.070761635
Atomization free energy at 298.15 K (kcal/mol): -2165.6998488851