Molecule SMILES: CC(O)C1(CCO)CO1
Rotational constants A, B, C (GHz): 2.59148, 1.05969, 0.85234
Dipole moment mu (Debye): 1.1647
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1401.3401
Zero-point vibrational energy (Hartree): 0.180181
Internal energy at 0 K (Hartree): -461.333795
Internal energy at 298.15 K (Hartree): -461.323529
Enthalpy at 298.15 K (Hartree): -461.322584
Free energy at 298.15 K (Hartree): -461.369354
Heat capacity at 298.15 K (cal/mol K): 37.733
Atomization energy at 0 K (kcal/mol): -1917.7616303501
Atomization energy at 298.15 K (kcal/mol): -1929.982995634
Atomization enthalpy at 298.15 K (kcal/mol): -1941.837268153
Atomization free energy at 298.15 K (kcal/mol): -1776.937315588