Molecule SMILES: COC(C(C)O)C1CO1
Rotational constants A, B, C (GHz): 2.00323, 1.29019, 0.95816
Dipole moment mu (Debye): 3.2005
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1332.9725
Zero-point vibrational energy (Hartree): 0.179538
Internal energy at 0 K (Hartree): -461.325497
Internal energy at 298.15 K (Hartree): -461.315045
Enthalpy at 298.15 K (Hartree): -461.314101
Free energy at 298.15 K (Hartree): -461.361286
Heat capacity at 298.15 K (cal/mol K): 37.335
Atomization energy at 0 K (kcal/mol): -1912.5545606681
Atomization energy at 298.15 K (kcal/mol): -1924.659209278
Atomization enthalpy at 298.15 K (kcal/mol): -1936.514109306
Atomization free energy at 298.15 K (kcal/mol): -1771.874572976