Molecule SMILES: OC12CCC1COC2
Rotational constants A, B, C (GHz): 2.86779, 2.29814, 1.7895
Dipole moment mu (Debye): 1.2235
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 818.03
Zero-point vibrational energy (Hartree): 0.154849
Internal energy at 0 K (Hartree): -384.931553
Internal energy at 298.15 K (Hartree): -384.924276
Enthalpy at 298.15 K (Hartree): -384.923332
Free energy at 298.15 K (Hartree): -384.963023
Heat capacity at 298.15 K (cal/mol K): 28.252
Atomization energy at 0 K (kcal/mol): -1706.2176787971
Atomization energy at 298.15 K (kcal/mol): -1717.6490102501
Atomization enthalpy at 298.15 K (kcal/mol): -1727.725549772
Atomization free energy at 298.15 K (kcal/mol): -1585.5815835831