Molecule SMILES: O=C1OCC2C3CC12O3
Rotational constants A, B, C (GHz): 2.98964, 1.80298, 1.379
Dipole moment mu (Debye): 4.9187
Isotropic polarizability alpha (Bohr^3): 65.03
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 911.8576
Zero-point vibrational energy (Hartree): 0.113672
Internal energy at 0 K (Hartree): -457.687063
Internal energy at 298.15 K (Hartree): -457.680635
Enthalpy at 298.15 K (Hartree): -457.679691
Free energy at 298.15 K (Hartree): -457.71781
Heat capacity at 298.15 K (cal/mol K): 25.834
Atomization energy at 0 K (kcal/mol): -1512.9593395041
Atomization energy at 298.15 K (kcal/mol): -1522.2577678661
Atomization enthalpy at 298.15 K (kcal/mol): -1530.554691864
Atomization free energy at 298.15 K (kcal/mol): -1409.2283367501