Molecule SMILES: COC12CC(O)C1C2O
Rotational constants A, B, C (GHz): 3.04169, 1.24611, 1.08221
Dipole moment mu (Debye): 2.3295
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1175.9752
Zero-point vibrational energy (Hartree): 0.157748
Internal energy at 0 K (Hartree): -460.110244
Internal energy at 298.15 K (Hartree): -460.101141
Enthalpy at 298.15 K (Hartree): -460.100197
Free energy at 298.15 K (Hartree): -460.143912
Heat capacity at 298.15 K (cal/mol K): 34.384
Atomization energy at 0 K (kcal/mol): -1777.8239858051
Atomization energy at 298.15 K (kcal/mol): -1788.9980385681
Atomization enthalpy at 298.15 K (kcal/mol): -1799.666946586
Atomization free energy at 298.15 K (kcal/mol): -1649.1840132961