Molecule SMILES: OCC(=O)C12CC1CO2
Rotational constants A, B, C (GHz): 3.52602, 1.14708, 0.9527
Dipole moment mu (Debye): 3.7204
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1223.2581
Zero-point vibrational energy (Hartree): 0.134339
Internal energy at 0 K (Hartree): -458.930658
Internal energy at 298.15 K (Hartree): -458.922247
Enthalpy at 298.15 K (Hartree): -458.921303
Free energy at 298.15 K (Hartree): -458.964171
Heat capacity at 298.15 K (cal/mol K): 31.133
Atomization energy at 0 K (kcal/mol): -1665.4747744451
Atomization energy at 298.15 K (kcal/mol): -1675.3059579481
Atomization enthalpy at 298.15 K (kcal/mol): -1684.788873956
Atomization free energy at 298.15 K (kcal/mol): -1550.108499813