Molecule SMILES: O=C1OCC11CC2OC12
Rotational constants A, B, C (GHz): 3.19128, 1.48411, 1.2436
Dipole moment mu (Debye): 5.2148
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 994.2599
Zero-point vibrational energy (Hartree): 0.112554
Internal energy at 0 K (Hartree): -457.736022
Internal energy at 298.15 K (Hartree): -457.728872
Enthalpy at 298.15 K (Hartree): -457.727928
Free energy at 298.15 K (Hartree): -457.767981
Heat capacity at 298.15 K (cal/mol K): 26.879
Atomization energy at 0 K (kcal/mol): -1543.6815526351
Atomization energy at 298.15 K (kcal/mol): -1552.5269194991
Atomization enthalpy at 298.15 K (kcal/mol): -1560.823843497
Atomization free energy at 298.15 K (kcal/mol): -1440.7110907891