Molecule SMILES: CC(CC#C)C(C)(C)C
Rotational constants A, B, C (GHz): 2.73137, 0.93526, 0.85455
Dipole moment mu (Debye): 0.7977
Isotropic polarizability alpha (Bohr^3): 94.81
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1526.9809
Zero-point vibrational energy (Hartree): 0.225106
Internal energy at 0 K (Hartree): -352.335723
Internal energy at 298.15 K (Hartree): -352.324239
Enthalpy at 298.15 K (Hartree): -352.323294
Free energy at 298.15 K (Hartree): -352.371752
Heat capacity at 298.15 K (cal/mol K): 43.665
Atomization energy at 0 K (kcal/mol): -2328.313786163
Atomization energy at 298.15 K (kcal/mol): -2343.3269389881
Atomization enthalpy at 298.15 K (kcal/mol): -2357.553195527
Atomization free energy at 298.15 K (kcal/mol): -2161.8105481031