Molecule SMILES: CC12COC1CC(=O)C2
Rotational constants A, B, C (GHz): 2.65587, 1.47838, 1.24583
Dipole moment mu (Debye): 3.366
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1080.1229
Zero-point vibrational energy (Hartree): 0.158983
Internal energy at 0 K (Hartree): -423.046953
Internal energy at 298.15 K (Hartree): -423.038776
Enthalpy at 298.15 K (Hartree): -423.037832
Free energy at 298.15 K (Hartree): -423.079967
Heat capacity at 298.15 K (cal/mol K): 31.391
Atomization energy at 0 K (kcal/mol): -1874.784166449
Atomization energy at 298.15 K (kcal/mol): -1886.539920055
Atomization enthalpy at 298.15 K (kcal/mol): -1897.208828073
Atomization free energy at 298.15 K (kcal/mol): -1745.989826726