Molecule SMILES: OC1CCC2OCCC12
Rotational constants A, B, C (GHz): 2.25268, 1.8644, 1.30511
Dipole moment mu (Debye): 1.9264
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1046.3819
Zero-point vibrational energy (Hartree): 0.185462
Internal energy at 0 K (Hartree): -424.246148
Internal energy at 298.15 K (Hartree): -424.238114
Enthalpy at 298.15 K (Hartree): -424.237169
Free energy at 298.15 K (Hartree): -424.279081
Heat capacity at 298.15 K (cal/mol K): 31.581
Atomization energy at 0 K (kcal/mol): -1999.4382017901
Atomization energy at 298.15 K (kcal/mol): -2013.060794671
Atomization enthalpy at 298.15 K (kcal/mol): -2024.91506719
Atomization free energy at 298.15 K (kcal/mol): -1857.2220720661