Molecule SMILES: OCC1C2CC(=O)C12
Rotational constants A, B, C (GHz): 3.32704, 1.64634, 1.36239
Dipole moment mu (Debye): 2.8051
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 931.973
Zero-point vibrational energy (Hartree): 0.130356
Internal energy at 0 K (Hartree): -383.72027
Internal energy at 298.15 K (Hartree): -383.712816
Enthalpy at 298.15 K (Hartree): -383.711871
Free energy at 298.15 K (Hartree): -383.752394
Heat capacity at 298.15 K (cal/mol K): 27.899
Atomization energy at 0 K (kcal/mol): -1573.9783146641
Atomization energy at 298.15 K (kcal/mol): -1583.521471536
Atomization enthalpy at 298.15 K (kcal/mol): -1592.411391539
Atomization free energy at 298.15 K (kcal/mol): -1467.1235721081