Molecule SMILES: O=C1C2OC3C2COC13
Rotational constants A, B, C (GHz): 2.5074, 2.25113, 1.64805
Dipole moment mu (Debye): 3.4279
Isotropic polarizability alpha (Bohr^3): 63.18
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 833.4414
Zero-point vibrational energy (Hartree): 0.11475
Internal energy at 0 K (Hartree): -457.736764
Internal energy at 298.15 K (Hartree): -457.730608
Enthalpy at 298.15 K (Hartree): -457.729664
Free energy at 298.15 K (Hartree): -457.767286
Heat capacity at 298.15 K (cal/mol K): 24.772
Atomization energy at 0 K (kcal/mol): -1544.1471643131
Atomization energy at 298.15 K (kcal/mol): -1553.6162751231
Atomization enthalpy at 298.15 K (kcal/mol): -1561.913199121
Atomization free energy at 298.15 K (kcal/mol): -1440.2749720341