Molecule SMILES: CC#CC(C)(C)CO
Rotational constants A, B, C (GHz): 3.65689, 1.02646, 0.98119
Dipole moment mu (Debye): 1.4674
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1319.8572
Zero-point vibrational energy (Hartree): 0.17333
Internal energy at 0 K (Hartree): -348.985338
Internal energy at 298.15 K (Hartree): -348.974576
Enthalpy at 298.15 K (Hartree): -348.973632
Free energy at 298.15 K (Hartree): -349.022382
Heat capacity at 298.15 K (cal/mol K): 37.287
Atomization energy at 0 K (kcal/mol): -1876.3014832111
Atomization energy at 298.15 K (kcal/mol): -1887.3236787961
Atomization enthalpy at 298.15 K (kcal/mol): -1898.586210328
Atomization free energy at 298.15 K (kcal/mol): -1746.0481850631