Molecule SMILES: COC(=O)C(=O)C1CC1
Rotational constants A, B, C (GHz): 4.32237, 0.92052, 0.81054
Dipole moment mu (Debye): 0.9806
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1427.3012
Zero-point vibrational energy (Hartree): 0.134161
Internal energy at 0 K (Hartree): -458.992741
Internal energy at 298.15 K (Hartree): -458.983358
Enthalpy at 298.15 K (Hartree): -458.982414
Free energy at 298.15 K (Hartree): -459.028313
Heat capacity at 298.15 K (cal/mol K): 32.36
Atomization energy at 0 K (kcal/mol): -1704.4324156921
Atomization energy at 298.15 K (kcal/mol): -1713.653660447
Atomization enthalpy at 298.15 K (kcal/mol): -1723.136576455
Atomization free energy at 298.15 K (kcal/mol): -1590.3581820911