Molecule SMILES: CC#CC(C)(C#CC)O
Rotational constants A, B, C (GHz): 2.03689, 0.89206, 0.71302
Dipole moment mu (Debye): 1.9793
Isotropic polarizability alpha (Bohr^3): 90.04
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1707.9542
Zero-point vibrational energy (Hartree): 0.154069
Internal energy at 0 K (Hartree): -385.840384
Internal energy at 298.15 K (Hartree): -385.828561
Enthalpy at 298.15 K (Hartree): -385.827617
Free energy at 298.15 K (Hartree): -385.880098
Heat capacity at 298.15 K (cal/mol K): 39.772
Atomization energy at 0 K (kcal/mol): -1881.836112591
Atomization energy at 298.15 K (kcal/mol): -1891.304595892
Atomization enthalpy at 298.15 K (kcal/mol): -1901.97350391
Atomization free energy at 298.15 K (kcal/mol): -1757.50210684