Molecule SMILES: OC1CC2OC1C21CC1
Rotational constants A, B, C (GHz): 2.518, 1.7457, 1.37212
Dipole moment mu (Debye): 1.8125
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1006.6451
Zero-point vibrational energy (Hartree): 0.159938
Internal energy at 0 K (Hartree): -422.977219
Internal energy at 298.15 K (Hartree): -422.969507
Enthalpy at 298.15 K (Hartree): -422.968562
Free energy at 298.15 K (Hartree): -423.009055
Heat capacity at 298.15 K (cal/mol K): 31.042
Atomization energy at 0 K (kcal/mol): -1831.025453843
Atomization energy at 298.15 K (kcal/mol): -1843.072999134
Atomization enthalpy at 298.15 K (kcal/mol): -1853.741279643
Atomization free energy at 298.15 K (kcal/mol): -1701.491908518