Molecule SMILES: OCC12CCC(=O)C1O2
Rotational constants A, B, C (GHz): 3.98064, 1.10672, 0.98921
Dipole moment mu (Debye): 1.7245
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1191.4698
Zero-point vibrational energy (Hartree): 0.135479
Internal energy at 0 K (Hartree): -458.969218
Internal energy at 298.15 K (Hartree): -458.960969
Enthalpy at 298.15 K (Hartree): -458.960025
Free energy at 298.15 K (Hartree): -459.002473
Heat capacity at 298.15 K (cal/mol K): 30.831
Atomization energy at 0 K (kcal/mol): -1689.6715214851
Atomization energy at 298.15 K (kcal/mol): -1699.604361446
Atomization enthalpy at 298.15 K (kcal/mol): -1709.087277454
Atomization free energy at 298.15 K (kcal/mol): -1574.1433495311