Molecule SMILES: CCC1OCCC11CO1
Rotational constants A, B, C (GHz): 2.39653, 1.40788, 1.03341
Dipole moment mu (Debye): 2.2767
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1235.305
Zero-point vibrational energy (Hartree): 0.182235
Internal energy at 0 K (Hartree): -424.214255
Internal energy at 298.15 K (Hartree): -424.205242
Enthalpy at 298.15 K (Hartree): -424.204298
Free energy at 298.15 K (Hartree): -424.249024
Heat capacity at 298.15 K (cal/mol K): 33.676
Atomization energy at 0 K (kcal/mol): -1979.4250572531
Atomization energy at 298.15 K (kcal/mol): -1992.433318823
Atomization enthalpy at 298.15 K (kcal/mol): -2004.288218851
Atomization free energy at 298.15 K (kcal/mol): -1838.361034053