Molecule SMILES: OCC12CCCC1O2
Rotational constants A, B, C (GHz): 4.31743, 1.56572, 1.36239
Dipole moment mu (Debye): 1.8939
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 949.8062
Zero-point vibrational energy (Hartree): 0.154832
Internal energy at 0 K (Hartree): -384.937642
Internal energy at 298.15 K (Hartree): -384.930112
Enthalpy at 298.15 K (Hartree): -384.929168
Free energy at 298.15 K (Hartree): -384.969563
Heat capacity at 298.15 K (cal/mol K): 28.756
Atomization energy at 0 K (kcal/mol): -1710.038581098
Atomization energy at 298.15 K (kcal/mol): -1721.311152774
Atomization enthalpy at 298.15 K (kcal/mol): -1731.387692296
Atomization free energy at 298.15 K (kcal/mol): -1589.6854924431