Molecule SMILES: c1c2c(co1)OCO2
Rotational constants A, B, C (GHz): 5.2185, 2.13076, 1.53249
Dipole moment mu (Debye): 1.1211
Isotropic polarizability alpha (Bohr^3): 55.69
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 743.4522
Zero-point vibrational energy (Hartree): 0.085962
Internal energy at 0 K (Hartree): -418.466457
Internal energy at 298.15 K (Hartree): -418.460767
Enthalpy at 298.15 K (Hartree): -418.459822
Free energy at 298.15 K (Hartree): -418.496387
Heat capacity at 298.15 K (cal/mol K): 21.549
Atomization energy at 0 K (kcal/mol): -1278.7177599121
Atomization energy at 298.15 K (kcal/mol): -1285.813004175
Atomization enthalpy at 298.15 K (kcal/mol): -1292.330940158
Atomization free energy at 298.15 K (kcal/mol): -1196.9721624821