Molecule SMILES: OC1CC2COC1C2
Rotational constants A, B, C (GHz): 3.24355, 2.24328, 2.01687
Dipole moment mu (Debye): 2.436
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 770.1778
Zero-point vibrational energy (Hartree): 0.157351
Internal energy at 0 K (Hartree): -384.95165
Internal energy at 298.15 K (Hartree): -384.945351
Enthalpy at 298.15 K (Hartree): -384.944407
Free energy at 298.15 K (Hartree): -384.981798
Heat capacity at 298.15 K (cal/mol K): 26.161
Atomization energy at 0 K (kcal/mol): -1718.82872717
Atomization energy at 298.15 K (kcal/mol): -1730.8737624251
Atomization enthalpy at 298.15 K (kcal/mol): -1740.950301947
Atomization free energy at 298.15 K (kcal/mol): -1597.3630650581