Molecule SMILES: CC(C)(CO)C#CC#C
Rotational constants A, B, C (GHz): 3.67785, 0.70825, 0.68447
Dipole moment mu (Debye): 1.4537
Isotropic polarizability alpha (Bohr^3): 94.53
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1701.2616
Zero-point vibrational energy (Hartree): 0.155071
Internal energy at 0 K (Hartree): -385.838822
Internal energy at 298.15 K (Hartree): -385.827954
Enthalpy at 298.15 K (Hartree): -385.82701
Free energy at 298.15 K (Hartree): -385.874564
Heat capacity at 298.15 K (cal/mol K): 39.346
Atomization energy at 0 K (kcal/mol): -1880.855943533
Atomization energy at 298.15 K (kcal/mol): -1890.923697929
Atomization enthalpy at 298.15 K (kcal/mol): -1901.592605947
Atomization free energy at 298.15 K (kcal/mol): -1754.0294720341