Molecule SMILES: CC12COC(CC1=O)C2
Rotational constants A, B, C (GHz): 2.38109, 1.88956, 1.44302
Dipole moment mu (Debye): 2.217
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 978.7347
Zero-point vibrational energy (Hartree): 0.160306
Internal energy at 0 K (Hartree): -423.063592
Internal energy at 298.15 K (Hartree): -423.055846
Enthalpy at 298.15 K (Hartree): -423.054902
Free energy at 298.15 K (Hartree): -423.095502
Heat capacity at 298.15 K (cal/mol K): 30.746
Atomization energy at 0 K (kcal/mol): -1885.2252887001
Atomization energy at 298.15 K (kcal/mol): -1897.251498685
Atomization enthalpy at 298.15 K (kcal/mol): -1907.920406703
Atomization free energy at 298.15 K (kcal/mol): -1755.738179041