Molecule SMILES: CC1=CC(=O)COCC1
Rotational constants A, B, C (GHz): 2.19331, 1.53651, 0.95056
Dipole moment mu (Debye): 3.8081
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1240.3092
Zero-point vibrational energy (Hartree): 0.159462
Internal energy at 0 K (Hartree): -423.052259
Internal energy at 298.15 K (Hartree): -423.043637
Enthalpy at 298.15 K (Hartree): -423.042693
Free energy at 298.15 K (Hartree): -423.085861
Heat capacity at 298.15 K (cal/mol K): 32.244
Atomization energy at 0 K (kcal/mol): -1878.1137292031
Atomization energy at 298.15 K (kcal/mol): -1889.590241304
Atomization enthalpy at 298.15 K (kcal/mol): -1900.259149322
Atomization free energy at 298.15 K (kcal/mol): -1749.6883647721