Molecule SMILES: OCC12CCC1CCO2
Rotational constants A, B, C (GHz): 2.56214, 1.49314, 1.20572
Dipole moment mu (Debye): 2.4792
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1121.2703
Zero-point vibrational energy (Hartree): 0.183993
Internal energy at 0 K (Hartree): -424.22369
Internal energy at 298.15 K (Hartree): -424.2153
Enthalpy at 298.15 K (Hartree): -424.214356
Free energy at 298.15 K (Hartree): -424.256828
Heat capacity at 298.15 K (cal/mol K): 32.696
Atomization energy at 0 K (kcal/mol): -1985.345604668
Atomization energy at 298.15 K (kcal/mol): -1998.7448043451
Atomization enthalpy at 298.15 K (kcal/mol): -2010.599704373
Atomization free energy at 298.15 K (kcal/mol): -1843.258114289