Molecule SMILES: OC1CC1C12CC1OC2
Rotational constants A, B, C (GHz): 3.46328, 1.13091, 1.07634
Dipole moment mu (Debye): 1.3452
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1186.4292
Zero-point vibrational energy (Hartree): 0.158388
Internal energy at 0 K (Hartree): -422.951825
Internal energy at 298.15 K (Hartree): -422.943335
Enthalpy at 298.15 K (Hartree): -422.942391
Free energy at 298.15 K (Hartree): -422.985615
Heat capacity at 298.15 K (cal/mol K): 32.343
Atomization energy at 0 K (kcal/mol): -1815.0904902971
Atomization energy at 298.15 K (kcal/mol): -1826.6498335861
Atomization enthalpy at 298.15 K (kcal/mol): -1837.318741604
Atomization free energy at 298.15 K (kcal/mol): -1686.783097558