Molecule SMILES: c1coc2c1C(=O)OC2
Rotational constants A, B, C (GHz): 3.49234, 1.62719, 1.11784
Dipole moment mu (Debye): 4.3669
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 979.9381
Zero-point vibrational energy (Hartree): 0.091763
Internal energy at 0 K (Hartree): -456.619686
Internal energy at 298.15 K (Hartree): -456.613385
Enthalpy at 298.15 K (Hartree): -456.612441
Free energy at 298.15 K (Hartree): -456.650528
Heat capacity at 298.15 K (cal/mol K): 24.152
Atomization energy at 0 K (kcal/mol): -1471.0222855251
Atomization energy at 298.15 K (kcal/mol): -1478.623302042
Atomization enthalpy at 298.15 K (kcal/mol): -1485.73423403
Atomization free energy at 298.15 K (kcal/mol): -1380.7218578981