Molecule SMILES: O=COC12CC1OCC2
Rotational constants A, B, C (GHz): 4.3984, 1.00767, 0.92606
Dipole moment mu (Debye): 3.4228
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1251.2498
Zero-point vibrational energy (Hartree): 0.135609
Internal energy at 0 K (Hartree): -458.96433
Internal energy at 298.15 K (Hartree): -458.956335
Enthalpy at 298.15 K (Hartree): -458.955391
Free energy at 298.15 K (Hartree): -458.997354
Heat capacity at 298.15 K (cal/mol K): 29.663
Atomization energy at 0 K (kcal/mol): -1686.6042574931
Atomization energy at 298.15 K (kcal/mol): -1696.6964847401
Atomization enthalpy at 298.15 K (kcal/mol): -1706.1794007481
Atomization free energy at 298.15 K (kcal/mol): -1570.9311309601