Molecule SMILES: O=C1OCC11OC2CC12
Rotational constants A, B, C (GHz): 3.21999, 1.53814, 1.26765
Dipole moment mu (Debye): 4.4732
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 981.776
Zero-point vibrational energy (Hartree): 0.112487
Internal energy at 0 K (Hartree): -457.732514
Internal energy at 298.15 K (Hartree): -457.72541
Enthalpy at 298.15 K (Hartree): -457.724466
Free energy at 298.15 K (Hartree): -457.764316
Heat capacity at 298.15 K (cal/mol K): 26.989
Atomization energy at 0 K (kcal/mol): -1541.480251063
Atomization energy at 298.15 K (kcal/mol): -1550.354483341
Atomization enthalpy at 298.15 K (kcal/mol): -1558.651407339
Atomization free energy at 298.15 K (kcal/mol): -1438.4112703041