Molecule SMILES: CC(CCO)C1(C)CO1
Rotational constants A, B, C (GHz): 2.70415, 0.84889, 0.7929
Dipole moment mu (Debye): 2.6076
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 1586.0888
Zero-point vibrational energy (Hartree): 0.202762
Internal energy at 0 K (Hartree): -425.407235
Internal energy at 298.15 K (Hartree): -425.396241
Enthalpy at 298.15 K (Hartree): -425.395297
Free energy at 298.15 K (Hartree): -425.443781
Heat capacity at 298.15 K (cal/mol K): 39.646
Atomization energy at 0 K (kcal/mol): -2100.1791241591
Atomization energy at 298.15 K (kcal/mol): -2113.721395888
Atomization enthalpy at 298.15 K (kcal/mol): -2126.7622879261
Atomization free energy at 298.15 K (kcal/mol): -1946.85922268