Molecule SMILES: CC(O)C1CC(=O)C1
Rotational constants A, B, C (GHz): 4.75404, 1.16454, 0.98714
Dipole moment mu (Debye): 3.1673
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1165.0833
Zero-point vibrational energy (Hartree): 0.151324
Internal energy at 0 K (Hartree): -384.950518
Internal energy at 298.15 K (Hartree): -384.941831
Enthalpy at 298.15 K (Hartree): -384.940886
Free energy at 298.15 K (Hartree): -384.984278
Heat capacity at 298.15 K (cal/mol K): 31.871
Atomization energy at 0 K (kcal/mol): -1718.118386982
Atomization energy at 298.15 K (kcal/mol): -1728.664930745
Atomization enthalpy at 298.15 K (kcal/mol): -1738.740842758
Atomization free energy at 298.15 K (kcal/mol): -1598.919287378