Molecule SMILES: OCC12CC1C1CC21
Rotational constants A, B, C (GHz): 4.0406, 1.6224, 1.4358
Dipole moment mu (Debye): 1.4228
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 927.122
Zero-point vibrational energy (Hartree): 0.154085
Internal energy at 0 K (Hartree): -347.724452
Internal energy at 298.15 K (Hartree): -347.717126
Enthalpy at 298.15 K (Hartree): -347.716182
Free energy at 298.15 K (Hartree): -347.755911
Heat capacity at 298.15 K (cal/mol K): 28.98
Atomization energy at 0 K (kcal/mol): -1712.935790151
Atomization energy at 298.15 K (kcal/mol): -1724.337001172
Atomization enthalpy at 298.15 K (kcal/mol): -1734.413540694
Atomization free energy at 298.15 K (kcal/mol): -1592.54881601