Molecule SMILES: O=C1OC2CCC(=O)C12
Rotational constants A, B, C (GHz): 2.46711, 1.80394, 1.22836
Dipole moment mu (Debye): 4.5407
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 985.7025
Zero-point vibrational energy (Hartree): 0.11362
Internal energy at 0 K (Hartree): -457.821214
Internal energy at 298.15 K (Hartree): -457.814142
Enthalpy at 298.15 K (Hartree): -457.813198
Free energy at 298.15 K (Hartree): -457.85315
Heat capacity at 298.15 K (cal/mol K): 26.769
Atomization energy at 0 K (kcal/mol): -1597.1402993631
Atomization energy at 298.15 K (kcal/mol): -1606.0346119291
Atomization enthalpy at 298.15 K (kcal/mol): -1614.331535927
Atomization free energy at 298.15 K (kcal/mol): -1494.1554048101