Molecule SMILES: CC1C2OCC(=O)C12O
Rotational constants A, B, C (GHz): 2.13564, 1.76587, 1.38487
Dipole moment mu (Debye): 1.4187
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1008.7941
Zero-point vibrational energy (Hartree): 0.134174
Internal energy at 0 K (Hartree): -458.95936
Internal energy at 298.15 K (Hartree): -458.950751
Enthalpy at 298.15 K (Hartree): -458.949807
Free energy at 298.15 K (Hartree): -458.992534
Heat capacity at 298.15 K (cal/mol K): 31.936
Atomization energy at 0 K (kcal/mol): -1683.4855377631
Atomization energy at 298.15 K (kcal/mol): -1693.1924744841
Atomization enthalpy at 298.15 K (kcal/mol): -1702.675390492
Atomization free energy at 298.15 K (kcal/mol): -1567.9065375801