Molecule SMILES: O=C1CC23OCC2OC13
Rotational constants A, B, C (GHz): 3.83958, 1.484, 1.21662
Dipole moment mu (Debye): 2.5353
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 979.1314
Zero-point vibrational energy (Hartree): 0.111923
Internal energy at 0 K (Hartree): -457.701285
Internal energy at 298.15 K (Hartree): -457.694372
Enthalpy at 298.15 K (Hartree): -457.693428
Free energy at 298.15 K (Hartree): -457.732713
Heat capacity at 298.15 K (cal/mol K): 26.823
Atomization energy at 0 K (kcal/mol): -1521.8837725021
Atomization energy at 298.15 K (kcal/mol): -1530.877858999
Atomization enthalpy at 298.15 K (kcal/mol): -1539.174782997
Atomization free energy at 298.15 K (kcal/mol): -1418.580103377