Molecule SMILES: CC1OC2CCC1OC2
Rotational constants A, B, C (GHz): 2.45585, 1.65368, 1.63767
Dipole moment mu (Debye): 1.0307
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1000.0069
Zero-point vibrational energy (Hartree): 0.185398
Internal energy at 0 K (Hartree): -424.241749
Internal energy at 298.15 K (Hartree): -424.234
Enthalpy at 298.15 K (Hartree): -424.233056
Free energy at 298.15 K (Hartree): -424.273789
Heat capacity at 298.15 K (cal/mol K): 31.159
Atomization energy at 0 K (kcal/mol): -1996.6777896991
Atomization energy at 298.15 K (kcal/mol): -2010.4792226451
Atomization enthalpy at 298.15 K (kcal/mol): -2022.334122673
Atomization free energy at 298.15 K (kcal/mol): -1853.9012944381