Molecule SMILES: CC12COC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.4878, 1.52384, 1.34765
Dipole moment mu (Debye): 4.2617
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1029.7875
Zero-point vibrational energy (Hartree): 0.136028
Internal energy at 0 K (Hartree): -458.992167
Internal energy at 298.15 K (Hartree): -458.984056
Enthalpy at 298.15 K (Hartree): -458.983112
Free energy at 298.15 K (Hartree): -459.024559
Heat capacity at 298.15 K (cal/mol K): 30.982
Atomization energy at 0 K (kcal/mol): -1704.0722255261
Atomization energy at 298.15 K (kcal/mol): -1714.0916617291
Atomization enthalpy at 298.15 K (kcal/mol): -1723.5745777371
Atomization free energy at 298.15 K (kcal/mol): -1588.002513305