Molecule SMILES: OC1C2CCC1OCC2
Rotational constants A, B, C (GHz): 2.48045, 1.65441, 1.55204
Dipole moment mu (Debye): 0.0959
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 999.2244
Zero-point vibrational energy (Hartree): 0.186229
Internal energy at 0 K (Hartree): -424.243765
Internal energy at 298.15 K (Hartree): -424.236235
Enthalpy at 298.15 K (Hartree): -424.235291
Free energy at 298.15 K (Hartree): -424.275139
Heat capacity at 298.15 K (cal/mol K): 31.288
Atomization energy at 0 K (kcal/mol): -1997.9428478431
Atomization energy at 298.15 K (kcal/mol): -2011.8817052601
Atomization enthalpy at 298.15 K (kcal/mol): -2023.736605288
Atomization free energy at 298.15 K (kcal/mol): -1854.7484315881