Molecule SMILES: O=C1OCC23CCC12O3
Rotational constants A, B, C (GHz): 2.96728, 1.79114, 1.39333
Dipole moment mu (Debye): 4.5815
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 920.7302
Zero-point vibrational energy (Hartree): 0.113493
Internal energy at 0 K (Hartree): -457.744158
Internal energy at 298.15 K (Hartree): -457.737376
Enthalpy at 298.15 K (Hartree): -457.736432
Free energy at 298.15 K (Hartree): -457.775291
Heat capacity at 298.15 K (cal/mol K): 26.464
Atomization energy at 0 K (kcal/mol): -1548.7869658591
Atomization energy at 298.15 K (kcal/mol): -1557.8632560351
Atomization enthalpy at 298.15 K (kcal/mol): -1566.160180033
Atomization free energy at 298.15 K (kcal/mol): -1445.298181579