Molecule SMILES: C1OC11C2CC1OCO2
Rotational constants A, B, C (GHz): 2.83502, 1.69073, 1.61129
Dipole moment mu (Debye): 2.4489
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 914.9985
Zero-point vibrational energy (Hartree): 0.137335
Internal energy at 0 K (Hartree): -458.905192
Internal energy at 298.15 K (Hartree): -458.898336
Enthalpy at 298.15 K (Hartree): -458.897391
Free energy at 298.15 K (Hartree): -458.936179
Heat capacity at 298.15 K (cal/mol K): 27.644
Atomization energy at 0 K (kcal/mol): -1649.4946302511
Atomization energy at 298.15 K (kcal/mol): -1660.3015902491
Atomization enthalpy at 298.15 K (kcal/mol): -1669.783878748
Atomization free energy at 298.15 K (kcal/mol): -1532.543267885