Molecule SMILES: OCCC12CCCC1O2
Rotational constants A, B, C (GHz): 4.18854, 0.8946, 0.82513
Dipole moment mu (Debye): 1.3273
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1453.16
Zero-point vibrational energy (Hartree): 0.18288
Internal energy at 0 K (Hartree): -424.224564
Internal energy at 298.15 K (Hartree): -424.215524
Enthalpy at 298.15 K (Hartree): -424.21458
Free energy at 298.15 K (Hartree): -424.258772
Heat capacity at 298.15 K (cal/mol K): 33.934
Atomization energy at 0 K (kcal/mol): -1985.8940475341
Atomization energy at 298.15 K (kcal/mol): -1998.8853663611
Atomization enthalpy at 298.15 K (kcal/mol): -2010.740266389
Atomization free energy at 298.15 K (kcal/mol): -1844.4779917851