Molecule SMILES: C1COc2c1oc(=O)o2
Rotational constants A, B, C (GHz): 4.78302, 1.32636, 1.05477
Dipole moment mu (Debye): 5.2345
Isotropic polarizability alpha (Bohr^3): 59.6
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1040.7552
Zero-point vibrational energy (Hartree): 0.09065
Internal energy at 0 K (Hartree): -493.722964
Internal energy at 298.15 K (Hartree): -493.716217
Enthalpy at 298.15 K (Hartree): -493.715273
Free energy at 298.15 K (Hartree): -493.754586
Heat capacity at 298.15 K (cal/mol K): 24.829
Atomization energy at 0 K (kcal/mol): -1399.1543072641
Atomization energy at 298.15 K (kcal/mol): -1406.4748272581
Atomization enthalpy at 298.15 K (kcal/mol): -1413.585759246
Atomization free energy at 298.15 K (kcal/mol): -1309.0873129851