Molecule SMILES: CC(=O)C1=CCOC1
Rotational constants A, B, C (GHz): 4.49485, 1.45126, 1.12
Dipole moment mu (Debye): 1.2322
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1028.5757
Zero-point vibrational energy (Hartree): 0.12943
Internal energy at 0 K (Hartree): -383.762243
Internal energy at 298.15 K (Hartree): -383.754268
Enthalpy at 298.15 K (Hartree): -383.753324
Free energy at 298.15 K (Hartree): -383.795311
Heat capacity at 298.15 K (cal/mol K): 27.939
Atomization energy at 0 K (kcal/mol): -1600.3167499211
Atomization energy at 298.15 K (kcal/mol): -1609.532974604
Atomization enthalpy at 298.15 K (kcal/mol): -1618.423522116
Atomization free energy at 298.15 K (kcal/mol): -1494.054375861