Molecule SMILES: O=C1CC2OCOC2C1
Rotational constants A, B, C (GHz): 2.96441, 1.48951, 1.30942
Dipole moment mu (Debye): 2.2244
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1002.4135
Zero-point vibrational energy (Hartree): 0.137258
Internal energy at 0 K (Hartree): -458.9935
Internal energy at 298.15 K (Hartree): -458.986148
Enthalpy at 298.15 K (Hartree): -458.985204
Free energy at 298.15 K (Hartree): -459.026426
Heat capacity at 298.15 K (cal/mol K): 27.779
Atomization energy at 0 K (kcal/mol): -1704.9086950231
Atomization energy at 298.15 K (kcal/mol): -1715.4044105571
Atomization enthalpy at 298.15 K (kcal/mol): -1724.8873265651
Atomization free energy at 298.15 K (kcal/mol): -1589.1740726081