Molecule SMILES: COC1C(=O)C2OC12C
Rotational constants A, B, C (GHz): 2.29081, 1.55811, 1.085
Dipole moment mu (Debye): 2.9644
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1144.8942
Zero-point vibrational energy (Hartree): 0.132546
Internal energy at 0 K (Hartree): -458.922585
Internal energy at 298.15 K (Hartree): -458.913464
Enthalpy at 298.15 K (Hartree): -458.91252
Free energy at 298.15 K (Hartree): -458.956759
Heat capacity at 298.15 K (cal/mol K): 32.43
Atomization energy at 0 K (kcal/mol): -1660.4088942881
Atomization energy at 298.15 K (kcal/mol): -1669.794546401
Atomization enthalpy at 298.15 K (kcal/mol): -1679.277462409
Atomization free energy at 298.15 K (kcal/mol): -1545.457403105