Molecule SMILES: OCC12CC(O)(C1)CO2
Rotational constants A, B, C (GHz): 3.71715, 1.1754, 1.10337
Dipole moment mu (Debye): 2.6232
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1148.6967
Zero-point vibrational energy (Hartree): 0.159179
Internal energy at 0 K (Hartree): -460.134655
Internal energy at 298.15 K (Hartree): -460.126368
Enthalpy at 298.15 K (Hartree): -460.125424
Free energy at 298.15 K (Hartree): -460.167144
Heat capacity at 298.15 K (cal/mol K): 32.906
Atomization energy at 0 K (kcal/mol): -1793.1421080041
Atomization energy at 298.15 K (kcal/mol): -1804.8282081111
Atomization enthalpy at 298.15 K (kcal/mol): -1815.4971161291
Atomization free energy at 298.15 K (kcal/mol): -1663.7623023841