Molecule SMILES: CC(C)C#CC(=O)CO
Rotational constants A, B, C (GHz): 4.08971, 0.6121, 0.54642
Dipole moment mu (Debye): 4.5137
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 2020.1476
Zero-point vibrational energy (Hartree): 0.155747
Internal energy at 0 K (Hartree): -423.020816
Internal energy at 298.15 K (Hartree): -423.010069
Enthalpy at 298.15 K (Hartree): -423.009124
Free energy at 298.15 K (Hartree): -423.059235
Heat capacity at 298.15 K (cal/mol K): 37.065
Atomization energy at 0 K (kcal/mol): -1858.3829637161
Atomization energy at 298.15 K (kcal/mol): -1868.5260191921
Atomization enthalpy at 298.15 K (kcal/mol): -1879.194299701
Atomization free energy at 298.15 K (kcal/mol): -1732.9803101381