Molecule SMILES: OCC12C(O)C1CC2=O
Rotational constants A, B, C (GHz): 2.22449, 1.54952, 1.23263
Dipole moment mu (Debye): 4.667
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1074.6478
Zero-point vibrational energy (Hartree): 0.134772
Internal energy at 0 K (Hartree): -458.939908
Internal energy at 298.15 K (Hartree): -458.931243
Enthalpy at 298.15 K (Hartree): -458.930299
Free energy at 298.15 K (Hartree): -458.973467
Heat capacity at 298.15 K (cal/mol K): 32.218
Atomization energy at 0 K (kcal/mol): -1671.2792326951
Atomization energy at 298.15 K (kcal/mol): -1680.951028912
Atomization enthalpy at 298.15 K (kcal/mol): -1690.43394492
Atomization free energy at 298.15 K (kcal/mol): -1555.9418234771