Molecule SMILES: OCC12CCC(CC1)O2
Rotational constants A, B, C (GHz): 2.89638, 1.45825, 1.28628
Dipole moment mu (Debye): 2.2179
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1081.5121
Zero-point vibrational energy (Hartree): 0.18561
Internal energy at 0 K (Hartree): -424.246862
Internal energy at 298.15 K (Hartree): -424.239007
Enthalpy at 298.15 K (Hartree): -424.238062
Free energy at 298.15 K (Hartree): -424.279028
Heat capacity at 298.15 K (cal/mol K): 31.76
Atomization energy at 0 K (kcal/mol): -1999.8862432161
Atomization energy at 298.15 K (kcal/mol): -2013.6211602081
Atomization enthalpy at 298.15 K (kcal/mol): -2025.475432727
Atomization free energy at 298.15 K (kcal/mol): -1857.188814089