Molecule SMILES: CC(C)CC(C)(C)C#C
Rotational constants A, B, C (GHz): 2.15591, 1.11303, 0.91111
Dipole moment mu (Debye): 0.5692
Isotropic polarizability alpha (Bohr^3): 94.68
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1475.5313
Zero-point vibrational energy (Hartree): 0.224927
Internal energy at 0 K (Hartree): -352.337483
Internal energy at 298.15 K (Hartree): -352.325843
Enthalpy at 298.15 K (Hartree): -352.324899
Free energy at 298.15 K (Hartree): -352.374006
Heat capacity at 298.15 K (cal/mol K): 43.747
Atomization energy at 0 K (kcal/mol): -2329.4182020031
Atomization energy at 298.15 K (kcal/mol): -2344.3334634241
Atomization enthalpy at 298.15 K (kcal/mol): -2358.560347472
Atomization free energy at 298.15 K (kcal/mol): -2163.2249533891