Molecule SMILES: COC(CO)C1(C)CO1
Rotational constants A, B, C (GHz): 2.13999, 1.28842, 1.05933
Dipole moment mu (Debye): 3.0762
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1266.8177
Zero-point vibrational energy (Hartree): 0.179621
Internal energy at 0 K (Hartree): -461.325868
Internal energy at 298.15 K (Hartree): -461.315474
Enthalpy at 298.15 K (Hartree): -461.31453
Free energy at 298.15 K (Hartree): -461.361552
Heat capacity at 298.15 K (cal/mol K): 37.423
Atomization energy at 0 K (kcal/mol): -1912.7873665071
Atomization energy at 298.15 K (kcal/mol): -1924.928410639
Atomization enthalpy at 298.15 K (kcal/mol): -1936.783310667
Atomization free energy at 298.15 K (kcal/mol): -1772.04149037