Molecule SMILES: CCCC(CC)C#C
Rotational constants A, B, C (GHz): 2.89185, 1.08511, 0.82959
Dipole moment mu (Debye): 0.7249
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1455.1989
Zero-point vibrational energy (Hartree): 0.197733
Internal energy at 0 K (Hartree): -313.05088
Internal energy at 298.15 K (Hartree): -313.040508
Enthalpy at 298.15 K (Hartree): -313.039564
Free energy at 298.15 K (Hartree): -313.086413
Heat capacity at 298.15 K (cal/mol K): 37.273
Atomization energy at 0 K (kcal/mol): -2053.762910938
Atomization energy at 298.15 K (kcal/mol): -2066.80756803
Atomization enthalpy at 298.15 K (kcal/mol): -2079.256091572
Atomization free energy at 298.15 K (kcal/mol): -1909.446508591