Molecule SMILES: CC1OC2CCCC2O1
Rotational constants A, B, C (GHz): 3.51049, 1.27866, 1.08061
Dipole moment mu (Debye): 1.0726
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1194.1312
Zero-point vibrational energy (Hartree): 0.184547
Internal energy at 0 K (Hartree): -424.25737
Internal energy at 298.15 K (Hartree): -424.249239
Enthalpy at 298.15 K (Hartree): -424.248294
Free energy at 298.15 K (Hartree): -424.290815
Heat capacity at 298.15 K (cal/mol K): 31.437
Atomization energy at 0 K (kcal/mol): -2006.4801077881
Atomization energy at 298.15 K (kcal/mol): -2020.041832296
Atomization enthalpy at 298.15 K (kcal/mol): -2031.896104815
Atomization free energy at 298.15 K (kcal/mol): -1864.585262672