Molecule SMILES: C1CC2CCOC2O1
Rotational constants A, B, C (GHz): 3.38935, 2.25122, 1.74738
Dipole moment mu (Debye): 2.7831
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 806.6921
Zero-point vibrational energy (Hartree): 0.15743
Internal energy at 0 K (Hartree): -384.961347
Internal energy at 298.15 K (Hartree): -384.954728
Enthalpy at 298.15 K (Hartree): -384.953784
Free energy at 298.15 K (Hartree): -384.993142
Heat capacity at 298.15 K (cal/mol K): 25.405
Atomization energy at 0 K (kcal/mol): -1724.913681943
Atomization energy at 298.15 K (kcal/mol): -1736.7579143181
Atomization enthalpy at 298.15 K (kcal/mol): -1746.83445384
Atomization free energy at 298.15 K (kcal/mol): -1604.481527154