Molecule SMILES: CC(C)C#CC(C)(C)C
Rotational constants A, B, C (GHz): 2.86345, 0.71825, 0.67445
Dipole moment mu (Debye): 0.0634
Isotropic polarizability alpha (Bohr^3): 99.3
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1901.4354
Zero-point vibrational energy (Hartree): 0.225192
Internal energy at 0 K (Hartree): -352.353118
Internal energy at 298.15 K (Hartree): -352.341084
Enthalpy at 298.15 K (Hartree): -352.34014
Free energy at 298.15 K (Hartree): -352.393186
Heat capacity at 298.15 K (cal/mol K): 43.705
Atomization energy at 0 K (kcal/mol): -2339.229305218
Atomization energy at 298.15 K (kcal/mol): -2353.8973280931
Atomization enthalpy at 298.15 K (kcal/mol): -2368.124212141
Atomization free energy at 298.15 K (kcal/mol): -2175.2605760091