Molecule SMILES: OC1C2OCCCC12O
Rotational constants A, B, C (GHz): 2.16901, 1.69114, 1.41975
Dipole moment mu (Debye): 1.3709
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1024.0079
Zero-point vibrational energy (Hartree): 0.159777
Internal energy at 0 K (Hartree): -460.139812
Internal energy at 298.15 K (Hartree): -460.131564
Enthalpy at 298.15 K (Hartree): -460.130619
Free energy at 298.15 K (Hartree): -460.172076
Heat capacity at 298.15 K (cal/mol K): 32.768
Atomization energy at 0 K (kcal/mol): -1796.3781719171
Atomization energy at 298.15 K (kcal/mol): -1808.088744875
Atomization enthalpy at 298.15 K (kcal/mol): -1818.757025384
Atomization free energy at 298.15 K (kcal/mol): -1666.857176772