Molecule SMILES: O=CC12OC3CC1OC23
Rotational constants A, B, C (GHz): 3.2381, 1.67899, 1.4165
Dipole moment mu (Debye): 2.6412
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 911.3431
Zero-point vibrational energy (Hartree): 0.112473
Internal energy at 0 K (Hartree): -457.708827
Internal energy at 298.15 K (Hartree): -457.702143
Enthalpy at 298.15 K (Hartree): -457.701199
Free energy at 298.15 K (Hartree): -457.740201
Heat capacity at 298.15 K (cal/mol K): 26
Atomization energy at 0 K (kcal/mol): -1526.6164453801
Atomization energy at 298.15 K (kcal/mol): -1535.754231438
Atomization enthalpy at 298.15 K (kcal/mol): -1544.051155436
Atomization free energy at 298.15 K (kcal/mol): -1423.278890769