Molecule SMILES: O=C1CC2OC1C1OC21
Rotational constants A, B, C (GHz): 3.40253, 1.67636, 1.49502
Dipole moment mu (Debye): 2.1313
Isotropic polarizability alpha (Bohr^3): 62.94
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 879.9315
Zero-point vibrational energy (Hartree): 0.114108
Internal energy at 0 K (Hartree): -457.753815
Internal energy at 298.15 K (Hartree): -457.74761
Enthalpy at 298.15 K (Hartree): -457.746666
Free energy at 298.15 K (Hartree): -457.784394
Heat capacity at 298.15 K (cal/mol K): 25.248
Atomization energy at 0 K (kcal/mol): -1554.8468202721
Atomization energy at 298.15 K (kcal/mol): -1564.285183141
Atomization enthalpy at 298.15 K (kcal/mol): -1572.582107139
Atomization free energy at 298.15 K (kcal/mol): -1451.0103960061