Molecule SMILES: O=C1C2OC2C11CO1
Rotational constants A, B, C (GHz): 3.24861, 2.35714, 1.61795
Dipole moment mu (Debye): 2.4441
Isotropic polarizability alpha (Bohr^3): 55.21
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 756.676
Zero-point vibrational energy (Hartree): 0.082179
Internal energy at 0 K (Hartree): -418.407361
Internal energy at 298.15 K (Hartree): -418.400957
Enthalpy at 298.15 K (Hartree): -418.400013
Free energy at 298.15 K (Hartree): -418.438033
Heat capacity at 298.15 K (cal/mol K): 23.577
Atomization energy at 0 K (kcal/mol): -1241.634488048
Atomization energy at 298.15 K (kcal/mol): -1248.281690885
Atomization enthalpy at 298.15 K (kcal/mol): -1254.800254377
Atomization free energy at 298.15 K (kcal/mol): -1160.354502296