Molecule SMILES: OCC12CC(=O)C1CO2
Rotational constants A, B, C (GHz): 3.14724, 1.27627, 1.06206
Dipole moment mu (Debye): 2.0389
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1131.1497
Zero-point vibrational energy (Hartree): 0.134724
Internal energy at 0 K (Hartree): -458.938281
Internal energy at 298.15 K (Hartree): -458.930005
Enthalpy at 298.15 K (Hartree): -458.929061
Free energy at 298.15 K (Hartree): -458.971614
Heat capacity at 298.15 K (cal/mol K): 30.848
Atomization energy at 0 K (kcal/mol): -1670.2582755521
Atomization energy at 298.15 K (kcal/mol): -1680.1741727701
Atomization enthalpy at 298.15 K (kcal/mol): -1689.657088778
Atomization free energy at 298.15 K (kcal/mol): -1554.7790493