Molecule SMILES: CC#CC(C)C(C)(C)C
Rotational constants A, B, C (GHz): 2.46814, 0.94853, 0.82473
Dipole moment mu (Debye): 0.2503
Isotropic polarizability alpha (Bohr^3): 97.7
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1598.5421
Zero-point vibrational energy (Hartree): 0.224905
Internal energy at 0 K (Hartree): -352.350383
Internal energy at 298.15 K (Hartree): -352.338256
Enthalpy at 298.15 K (Hartree): -352.337312
Free energy at 298.15 K (Hartree): -352.38957
Heat capacity at 298.15 K (cal/mol K): 43.836
Atomization energy at 0 K (kcal/mol): -2337.5130681031
Atomization energy at 298.15 K (kcal/mol): -2352.1227326411
Atomization enthalpy at 298.15 K (kcal/mol): -2366.349616689
Atomization free energy at 298.15 K (kcal/mol): -2172.991503465