Molecule SMILES: O=COC1CC2OCC12
Rotational constants A, B, C (GHz): 4.13822, 0.96896, 0.88784
Dipole moment mu (Debye): 3.9983
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1296.9384
Zero-point vibrational energy (Hartree): 0.135543
Internal energy at 0 K (Hartree): -458.942384
Internal energy at 298.15 K (Hartree): -458.93438
Enthalpy at 298.15 K (Hartree): -458.933436
Free energy at 298.15 K (Hartree): -458.976412
Heat capacity at 298.15 K (cal/mol K): 28.894
Atomization energy at 0 K (kcal/mol): -1672.8329449791
Atomization energy at 298.15 K (kcal/mol): -1682.9195246451
Atomization enthalpy at 298.15 K (kcal/mol): -1692.402440653
Atomization free energy at 298.15 K (kcal/mol): -1557.7898374821