Molecule SMILES: OC1CC2CC1OCC2
Rotational constants A, B, C (GHz): 2.30222, 1.807, 1.5799
Dipole moment mu (Debye): 2.6352
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 985.9052
Zero-point vibrational energy (Hartree): 0.186374
Internal energy at 0 K (Hartree): -424.239318
Internal energy at 298.15 K (Hartree): -424.231862
Enthalpy at 298.15 K (Hartree): -424.230918
Free energy at 298.15 K (Hartree): -424.270675
Heat capacity at 298.15 K (cal/mol K): 31.108
Atomization energy at 0 K (kcal/mol): -1995.1523153201
Atomization energy at 298.15 K (kcal/mol): -2009.137608403
Atomization enthalpy at 298.15 K (kcal/mol): -2020.992508431
Atomization free energy at 298.15 K (kcal/mol): -1851.9472314121