Molecule SMILES: O=C1COC2COCC12
Rotational constants A, B, C (GHz): 2.62507, 1.78382, 1.28539
Dipole moment mu (Debye): 2.1667
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 983.2783
Zero-point vibrational energy (Hartree): 0.137555
Internal energy at 0 K (Hartree): -458.984216
Internal energy at 298.15 K (Hartree): -458.976881
Enthalpy at 298.15 K (Hartree): -458.975936
Free energy at 298.15 K (Hartree): -459.016909
Heat capacity at 298.15 K (cal/mol K): 27.533
Atomization energy at 0 K (kcal/mol): -1699.0829014671
Atomization energy at 298.15 K (kcal/mol): -1709.589284654
Atomization enthalpy at 298.15 K (kcal/mol): -1719.071573153
Atomization free energy at 298.15 K (kcal/mol): -1583.202069455