Molecule SMILES: CC(CC(O)C=O)C#C
Rotational constants A, B, C (GHz): 2.90608, 0.8566, 0.77486
Dipole moment mu (Debye): 2.0576
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1525.5877
Zero-point vibrational energy (Hartree): 0.155335
Internal energy at 0 K (Hartree): -423.005413
Internal energy at 298.15 K (Hartree): -422.995118
Enthalpy at 298.15 K (Hartree): -422.994174
Free energy at 298.15 K (Hartree): -423.041222
Heat capacity at 298.15 K (cal/mol K): 37.027
Atomization energy at 0 K (kcal/mol): -1848.717442589
Atomization energy at 298.15 K (kcal/mol): -1859.144132133
Atomization enthalpy at 298.15 K (kcal/mol): -1869.813040151
Atomization free energy at 298.15 K (kcal/mol): -1721.676990521