Molecule SMILES: OCC1CC2(CCC2)O1
Rotational constants A, B, C (GHz): 4.1599, 0.93072, 0.90762
Dipole moment mu (Debye): 2.5435
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1383.7427
Zero-point vibrational energy (Hartree): 0.182655
Internal energy at 0 K (Hartree): -424.201076
Internal energy at 298.15 K (Hartree): -424.19229
Enthalpy at 298.15 K (Hartree): -424.191345
Free energy at 298.15 K (Hartree): -424.235241
Heat capacity at 298.15 K (cal/mol K): 33.535
Atomization energy at 0 K (kcal/mol): -1971.1551161421
Atomization energy at 298.15 K (kcal/mol): -1984.3058222551
Atomization enthalpy at 298.15 K (kcal/mol): -1996.160094774
Atomization free energy at 298.15 K (kcal/mol): -1829.7120775061