Molecule SMILES: O=C1OC23CC12OCC3
Rotational constants A, B, C (GHz): 2.84719, 1.76116, 1.57857
Dipole moment mu (Debye): 4.2421
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 888.3136
Zero-point vibrational energy (Hartree): 0.113302
Internal energy at 0 K (Hartree): -457.734429
Internal energy at 298.15 K (Hartree): -457.72765
Enthalpy at 298.15 K (Hartree): -457.726706
Free energy at 298.15 K (Hartree): -457.765642
Heat capacity at 298.15 K (cal/mol K): 26.548
Atomization energy at 0 K (kcal/mol): -1542.6819307981
Atomization energy at 298.15 K (kcal/mol): -1551.7601035011
Atomization enthalpy at 298.15 K (kcal/mol): -1560.057027499
Atomization free energy at 298.15 K (kcal/mol): -1439.2433472381