Molecule SMILES: OCC12CC1(O)CCO2
Rotational constants A, B, C (GHz): 2.62188, 1.56189, 1.20138
Dipole moment mu (Debye): 1.6286
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1074.7833
Zero-point vibrational energy (Hartree): 0.159202
Internal energy at 0 K (Hartree): -460.139939
Internal energy at 298.15 K (Hartree): -460.131469
Enthalpy at 298.15 K (Hartree): -460.130525
Free energy at 298.15 K (Hartree): -460.172562
Heat capacity at 298.15 K (cal/mol K): 33.289
Atomization energy at 0 K (kcal/mol): -1796.4578655601
Atomization energy at 298.15 K (kcal/mol): -1808.0291315201
Atomization enthalpy at 298.15 K (kcal/mol): -1818.698039538
Atomization free energy at 298.15 K (kcal/mol): -1667.162146146