Molecule SMILES: O=COC12CCC1OC2
Rotational constants A, B, C (GHz): 3.55829, 1.12189, 0.98149
Dipole moment mu (Debye): 3.1032
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1203.2408
Zero-point vibrational energy (Hartree): 0.134778
Internal energy at 0 K (Hartree): -458.943091
Internal energy at 298.15 K (Hartree): -458.934811
Enthalpy at 298.15 K (Hartree): -458.933867
Free energy at 298.15 K (Hartree): -458.977418
Heat capacity at 298.15 K (cal/mol K): 29.637
Atomization energy at 0 K (kcal/mol): -1673.2765938421
Atomization energy at 298.15 K (kcal/mol): -1683.1899810241
Atomization enthalpy at 298.15 K (kcal/mol): -1692.6728970321
Atomization free energy at 298.15 K (kcal/mol): -1558.421111536