Molecule SMILES: CC(C)C#CC(O)CO
Rotational constants A, B, C (GHz): 3.45546, 0.60906, 0.5741
Dipole moment mu (Debye): 3.0687
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 2021.5489
Zero-point vibrational energy (Hartree): 0.179798
Internal energy at 0 K (Hartree): -424.199054
Internal energy at 298.15 K (Hartree): -424.187894
Enthalpy at 298.15 K (Hartree): -424.18695
Free energy at 298.15 K (Hartree): -424.237052
Heat capacity at 298.15 K (cal/mol K): 39.529
Atomization energy at 0 K (kcal/mol): -1969.8862929441
Atomization energy at 298.15 K (kcal/mol): -1981.5472926911
Atomization enthalpy at 298.15 K (kcal/mol): -1993.4021927191
Atomization free energy at 298.15 K (kcal/mol): -1830.8484963051