Molecule SMILES: C1CC1C2COCOC2
Rotational constants A, B, C (GHz): 3.77815, 1.02256, 0.85981
Dipole moment mu (Debye): 1.9741
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3404
Electronic spatial extent r2 (Bohr^2): 1371.6247
Zero-point vibrational energy (Hartree): 0.184608
Internal energy at 0 K (Hartree): -424.212874
Internal energy at 298.15 K (Hartree): -424.20465
Enthalpy at 298.15 K (Hartree): -424.203706
Free energy at 298.15 K (Hartree): -424.246035
Heat capacity at 298.15 K (cal/mol K): 31.839
Atomization energy at 0 K (kcal/mol): -1978.5584673241
Atomization energy at 298.15 K (kcal/mol): -1992.0618334951
Atomization enthalpy at 298.15 K (kcal/mol): -2003.9167335231
Atomization free energy at 298.15 K (kcal/mol): -1836.4854096521