Molecule SMILES: O=C1COC2C3OC3C12
Rotational constants A, B, C (GHz): 2.82939, 1.87134, 1.4564
Dipole moment mu (Debye): 3.0153
Isotropic polarizability alpha (Bohr^3): 63.34
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 891.4012
Zero-point vibrational energy (Hartree): 0.112826
Internal energy at 0 K (Hartree): -457.728189
Internal energy at 298.15 K (Hartree): -457.72146
Enthalpy at 298.15 K (Hartree): -457.720516
Free energy at 298.15 K (Hartree): -457.759547
Heat capacity at 298.15 K (cal/mol K): 26.103
Atomization energy at 0 K (kcal/mol): -1538.7662746381
Atomization energy at 298.15 K (kcal/mol): -1547.875822791
Atomization enthalpy at 298.15 K (kcal/mol): -1556.172746789
Atomization free energy at 298.15 K (kcal/mol): -1435.418679883