Molecule SMILES: COC(CCO)C(C)C
Rotational constants A, B, C (GHz): 2.06788, 0.96974, 0.70325
Dipole moment mu (Debye): 1.1826
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1690.7924
Zero-point vibrational energy (Hartree): 0.225626
Internal energy at 0 K (Hartree): -426.616982
Internal energy at 298.15 K (Hartree): -426.604949
Enthalpy at 298.15 K (Hartree): -426.604005
Free energy at 298.15 K (Hartree): -426.654979
Heat capacity at 298.15 K (cal/mol K): 42.538
Atomization energy at 0 K (kcal/mol): -2231.4546344681
Atomization energy at 298.15 K (kcal/mol): -2246.122029834
Atomization enthalpy at 298.15 K (kcal/mol): -2260.348913882
Atomization free energy at 298.15 K (kcal/mol): -2065.6742867761