Molecule SMILES: OCC12CC(O)CC1O2
Rotational constants A, B, C (GHz): 3.15395, 1.21829, 1.1029
Dipole moment mu (Debye): 2.483
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1161.7274
Zero-point vibrational energy (Hartree): 0.159753
Internal energy at 0 K (Hartree): -460.155989
Internal energy at 298.15 K (Hartree): -460.147668
Enthalpy at 298.15 K (Hartree): -460.146724
Free energy at 298.15 K (Hartree): -460.188931
Heat capacity at 298.15 K (cal/mol K): 32.506
Atomization energy at 0 K (kcal/mol): -1806.5293850101
Atomization energy at 298.15 K (kcal/mol): -1818.1941498111
Atomization enthalpy at 298.15 K (kcal/mol): -1828.8630578291
Atomization free energy at 298.15 K (kcal/mol): -1677.4338409671