Molecule SMILES: CC1(O)C2OCC12C=O
Rotational constants A, B, C (GHz): 2.31709, 1.57836, 1.16344
Dipole moment mu (Debye): 3.6472
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1082.9902
Zero-point vibrational energy (Hartree): 0.13331
Internal energy at 0 K (Hartree): -458.922232
Internal energy at 298.15 K (Hartree): -458.913466
Enthalpy at 298.15 K (Hartree): -458.912522
Free energy at 298.15 K (Hartree): -458.955328
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1660.1873836111
Atomization energy at 298.15 K (kcal/mol): -1669.7958014191
Atomization enthalpy at 298.15 K (kcal/mol): -1679.2787174271
Atomization free energy at 298.15 K (kcal/mol): -1544.5594377261