Molecule SMILES: O=C1C2OC3OCC2C13
Rotational constants A, B, C (GHz): 3.97094, 1.56247, 1.50178
Dipole moment mu (Debye): 2.6167
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 881.2906
Zero-point vibrational energy (Hartree): 0.115006
Internal energy at 0 K (Hartree): -457.751314
Internal energy at 298.15 K (Hartree): -457.745246
Enthalpy at 298.15 K (Hartree): -457.744302
Free energy at 298.15 K (Hartree): -457.781725
Heat capacity at 298.15 K (cal/mol K): 24.623
Atomization energy at 0 K (kcal/mol): -1553.277420263
Atomization energy at 298.15 K (kcal/mol): -1562.801751865
Atomization enthalpy at 298.15 K (kcal/mol): -1571.098675863
Atomization free energy at 298.15 K (kcal/mol): -1449.335574485