Molecule SMILES: CC12OC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.95203, 2.16105, 1.56342
Dipole moment mu (Debye): 4.6562
Isotropic polarizability alpha (Bohr^3): 58.36
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 828.1158
Zero-point vibrational energy (Hartree): 0.105585
Internal energy at 0 K (Hartree): -419.671037
Internal energy at 298.15 K (Hartree): -419.663669
Enthalpy at 298.15 K (Hartree): -419.662725
Free energy at 298.15 K (Hartree): -419.702448
Heat capacity at 298.15 K (cal/mol K): 27.343
Atomization energy at 0 K (kcal/mol): -1406.7509312181
Atomization energy at 298.15 K (kcal/mol): -1414.570320867
Atomization enthalpy at 298.15 K (kcal/mol): -1422.274876369
Atomization free energy at 298.15 K (kcal/mol): -1312.5637128451