Molecule SMILES: CC12COC1CO2
Rotational constants A, B, C (GHz): 3.8296, 3.26748, 2.31662
Dipole moment mu (Debye): 1.4973
Isotropic polarizability alpha (Bohr^3): 56.51
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 627.7238
Zero-point vibrational energy (Hartree): 0.124807
Internal energy at 0 K (Hartree): -345.612257
Internal energy at 298.15 K (Hartree): -345.605915
Enthalpy at 298.15 K (Hartree): -345.604971
Free energy at 298.15 K (Hartree): -345.64222
Heat capacity at 298.15 K (cal/mol K): 23.778
Atomization energy at 0 K (kcal/mol): -1410.047235995
Atomization energy at 298.15 K (kcal/mol): -1419.399002622
Atomization enthalpy at 298.15 K (kcal/mol): -1427.697181638
Atomization free energy at 298.15 K (kcal/mol): -1310.963564895