Molecule SMILES: OCC1OC2CCC1C2
Rotational constants A, B, C (GHz): 3.0494, 1.30568, 1.24641
Dipole moment mu (Debye): 2.7903
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1119.156
Zero-point vibrational energy (Hartree): 0.185959
Internal energy at 0 K (Hartree): -424.237411
Internal energy at 298.15 K (Hartree): -424.229735
Enthalpy at 298.15 K (Hartree): -424.228791
Free energy at 298.15 K (Hartree): -424.269534
Heat capacity at 298.15 K (cal/mol K): 31.175
Atomization energy at 0 K (kcal/mol): -1993.9556556571
Atomization energy at 298.15 K (kcal/mol): -2007.80289676
Atomization enthalpy at 298.15 K (kcal/mol): -2019.657796788
Atomization free energy at 298.15 K (kcal/mol): -1851.2312436431