Molecule SMILES: CCOCC1(C)CCO1
Rotational constants A, B, C (GHz): 3.5474, 0.79979, 0.76676
Dipole moment mu (Debye): 1.4161
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1640.798
Zero-point vibrational energy (Hartree): 0.203346
Internal energy at 0 K (Hartree): -425.409867
Internal energy at 298.15 K (Hartree): -425.399313
Enthalpy at 298.15 K (Hartree): -425.398368
Free energy at 298.15 K (Hartree): -425.446433
Heat capacity at 298.15 K (cal/mol K): 37.639
Atomization energy at 0 K (kcal/mol): -2101.8307278471
Atomization energy at 298.15 K (kcal/mol): -2115.649103536
Atomization enthalpy at 298.15 K (kcal/mol): -2128.689368065
Atomization free energy at 298.15 K (kcal/mol): -1948.523376548