Molecule SMILES: O=C1OC2OCC3C2C13
Rotational constants A, B, C (GHz): 3.17542, 1.77686, 1.55095
Dipole moment mu (Debye): 4.5516
Isotropic polarizability alpha (Bohr^3): 62.88
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 868.4144
Zero-point vibrational energy (Hartree): 0.115707
Internal energy at 0 K (Hartree): -457.799285
Internal energy at 298.15 K (Hartree): -457.79317
Enthalpy at 298.15 K (Hartree): -457.792226
Free energy at 298.15 K (Hartree): -457.829896
Heat capacity at 298.15 K (cal/mol K): 24.506
Atomization energy at 0 K (kcal/mol): -1583.3796545021
Atomization energy at 298.15 K (kcal/mol): -1592.874493181
Atomization enthalpy at 298.15 K (kcal/mol): -1601.171417179
Atomization free energy at 298.15 K (kcal/mol): -1479.563310524