Molecule SMILES: CC1=CC(CO)CC1=O
Rotational constants A, B, C (GHz): 3.06599, 1.06323, 0.834
Dipole moment mu (Debye): 3.3455
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1379.3244
Zero-point vibrational energy (Hartree): 0.158265
Internal energy at 0 K (Hartree): -423.068477
Internal energy at 298.15 K (Hartree): -423.059028
Enthalpy at 298.15 K (Hartree): -423.058084
Free energy at 298.15 K (Hartree): -423.103411
Heat capacity at 298.15 K (cal/mol K): 33.998
Atomization energy at 0 K (kcal/mol): -1888.290670165
Atomization energy at 298.15 K (kcal/mol): -1899.2482323231
Atomization enthalpy at 298.15 K (kcal/mol): -1909.917140341
Atomization free energy at 298.15 K (kcal/mol): -1760.7011477221