Molecule SMILES: OCCOC1CC2CC12
Rotational constants A, B, C (GHz): 3.67908, 0.87593, 0.82272
Dipole moment mu (Debye): 2.3624
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1483.5578
Zero-point vibrational energy (Hartree): 0.182425
Internal energy at 0 K (Hartree): -424.181783
Internal energy at 298.15 K (Hartree): -424.172724
Enthalpy at 298.15 K (Hartree): -424.17178
Free energy at 298.15 K (Hartree): -424.216733
Heat capacity at 298.15 K (cal/mol K): 33.791
Atomization energy at 0 K (kcal/mol): -1959.0485850051
Atomization energy at 298.15 K (kcal/mol): -1972.027981161
Atomization enthalpy at 298.15 K (kcal/mol): -1983.882881189
Atomization free energy at 298.15 K (kcal/mol): -1818.098140934