Molecule SMILES: CC(O)C#CC(C)(C)O
Rotational constants A, B, C (GHz): 3.04639, 0.71106, 0.66931
Dipole moment mu (Debye): 1.9717
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1809.2074
Zero-point vibrational energy (Hartree): 0.177802
Internal energy at 0 K (Hartree): -424.199145
Internal energy at 298.15 K (Hartree): -424.187615
Enthalpy at 298.15 K (Hartree): -424.186671
Free energy at 298.15 K (Hartree): -424.236761
Heat capacity at 298.15 K (cal/mol K): 41.405
Atomization energy at 0 K (kcal/mol): -1969.9433962631
Atomization energy at 298.15 K (kcal/mol): -1981.3722176801
Atomization enthalpy at 298.15 K (kcal/mol): -1993.227117708
Atomization free energy at 298.15 K (kcal/mol): -1830.6658911861