Molecule SMILES: CC(=O)C1CCOCC1
Rotational constants A, B, C (GHz): 3.26326, 1.04165, 0.90517
Dipole moment mu (Debye): 2.9344
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1353.2403
Zero-point vibrational energy (Hartree): 0.182848
Internal energy at 0 K (Hartree): -424.259701
Internal energy at 298.15 K (Hartree): -424.250599
Enthalpy at 298.15 K (Hartree): -424.249655
Free energy at 298.15 K (Hartree): -424.294323
Heat capacity at 298.15 K (cal/mol K): 33.773
Atomization energy at 0 K (kcal/mol): -2007.9428312671
Atomization energy at 298.15 K (kcal/mol): -2020.8952445361
Atomization enthalpy at 298.15 K (kcal/mol): -2032.750144564
Atomization free energy at 298.15 K (kcal/mol): -1866.786564244