Molecule SMILES: CC(=O)C1(CC1)COC
Rotational constants A, B, C (GHz): 2.35908, 1.22743, 0.91492
Dipole moment mu (Debye): 3.517
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1351.1729
Zero-point vibrational energy (Hartree): 0.179804
Internal energy at 0 K (Hartree): -424.226925
Internal energy at 298.15 K (Hartree): -424.216711
Enthalpy at 298.15 K (Hartree): -424.215767
Free energy at 298.15 K (Hartree): -424.262605
Heat capacity at 298.15 K (cal/mol K): 36.752
Atomization energy at 0 K (kcal/mol): -1987.3755962831
Atomization energy at 298.15 K (kcal/mol): -1999.630219544
Atomization enthalpy at 298.15 K (kcal/mol): -2011.485119572
Atomization free energy at 298.15 K (kcal/mol): -1846.8832337821