Molecule SMILES: O=COC1CCCO1
Rotational constants A, B, C (GHz): 5.2485, 1.22438, 1.12305
Dipole moment mu (Debye): 4.2577
Isotropic polarizability alpha (Bohr^3): 61.7
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1061.4745
Zero-point vibrational energy (Hartree): 0.131053
Internal energy at 0 K (Hartree): -420.912314
Internal energy at 298.15 K (Hartree): -420.904649
Enthalpy at 298.15 K (Hartree): -420.903705
Free energy at 298.15 K (Hartree): -420.945846
Heat capacity at 298.15 K (cal/mol K): 26.561
Atomization energy at 0 K (kcal/mol): -1557.811800297
Atomization energy at 298.15 K (kcal/mol): -1567.221925261
Atomization enthalpy at 298.15 K (kcal/mol): -1576.112472773
Atomization free energy at 298.15 K (kcal/mol): -1451.584566741