Molecule SMILES: CC#CC(C)(O)CC=O
Rotational constants A, B, C (GHz): 3.17673, 0.76385, 0.71436
Dipole moment mu (Debye): 3.9424
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1656.985
Zero-point vibrational energy (Hartree): 0.153897
Internal energy at 0 K (Hartree): -423.011947
Internal energy at 298.15 K (Hartree): -423.000696
Enthalpy at 298.15 K (Hartree): -422.999752
Free energy at 298.15 K (Hartree): -423.050016
Heat capacity at 298.15 K (cal/mol K): 38.536
Atomization energy at 0 K (kcal/mol): -1852.8175863951
Atomization energy at 298.15 K (kcal/mol): -1862.6443773351
Atomization enthalpy at 298.15 K (kcal/mol): -1873.313285353
Atomization free energy at 298.15 K (kcal/mol): -1727.1953046671