Molecule SMILES: CC(=O)C1=CCOC1=O
Rotational constants A, B, C (GHz): 2.84215, 1.44425, 0.96906
Dipole moment mu (Debye): 2.8341
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0807
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1144.9379
Zero-point vibrational energy (Hartree): 0.111594
Internal energy at 0 K (Hartree): -457.833581
Internal energy at 298.15 K (Hartree): -457.825374
Enthalpy at 298.15 K (Hartree): -457.824429
Free energy at 298.15 K (Hartree): -457.867255
Heat capacity at 298.15 K (cal/mol K): 29.24
Atomization energy at 0 K (kcal/mol): -1604.9007031661
Atomization energy at 298.15 K (kcal/mol): -1613.082793017
Atomization enthalpy at 298.15 K (kcal/mol): -1621.379089506
Atomization free energy at 298.15 K (kcal/mol): -1503.0064192551