Molecule SMILES: CCCCC(C)(C)C#C
Rotational constants A, B, C (GHz): 3.11011, 0.70682, 0.66842
Dipole moment mu (Debye): 0.6832
Isotropic polarizability alpha (Bohr^3): 95.85
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1861.4084
Zero-point vibrational energy (Hartree): 0.225532
Internal energy at 0 K (Hartree): -352.338599
Internal energy at 298.15 K (Hartree): -352.326904
Enthalpy at 298.15 K (Hartree): -352.32596
Free energy at 298.15 K (Hartree): -352.37549
Heat capacity at 298.15 K (cal/mol K): 43.137
Atomization energy at 0 K (kcal/mol): -2330.118502047
Atomization energy at 298.15 K (kcal/mol): -2344.9992504731
Atomization enthalpy at 298.15 K (kcal/mol): -2359.226134521
Atomization free energy at 298.15 K (kcal/mol): -2164.1561767451