Molecule SMILES: CC(O)C1=CCOC1=O
Rotational constants A, B, C (GHz): 2.83503, 1.33224, 1.09243
Dipole moment mu (Debye): 4.4912
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1143.0815
Zero-point vibrational energy (Hartree): 0.135989
Internal energy at 0 K (Hartree): -459.015911
Internal energy at 298.15 K (Hartree): -459.00756
Enthalpy at 298.15 K (Hartree): -459.006616
Free energy at 298.15 K (Hartree): -459.049097
Heat capacity at 298.15 K (cal/mol K): 31.125
Atomization energy at 0 K (kcal/mol): -1718.9717992221
Atomization energy at 298.15 K (kcal/mol): -1728.840633265
Atomization enthalpy at 298.15 K (kcal/mol): -1738.323549273
Atomization free energy at 298.15 K (kcal/mol): -1603.400329147