Molecule SMILES: c1coc2c1C(=O)CC2
Rotational constants A, B, C (GHz): 3.17605, 1.63047, 1.09187
Dipole moment mu (Debye): 3.0955
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1033.0148
Zero-point vibrational energy (Hartree): 0.115102
Internal energy at 0 K (Hartree): -420.687271
Internal energy at 298.15 K (Hartree): -420.680504
Enthalpy at 298.15 K (Hartree): -420.67956
Free energy at 298.15 K (Hartree): -420.718717
Heat capacity at 298.15 K (cal/mol K): 26.087
Atomization energy at 0 K (kcal/mol): -1649.7657141391
Atomization energy at 298.15 K (kcal/mol): -1658.8520444591
Atomization enthalpy at 298.15 K (kcal/mol): -1667.148968457
Atomization free energy at 298.15 K (kcal/mol): -1546.7293638481