Molecule SMILES: CCOCC1(COC1)C
Rotational constants A, B, C (GHz): 3.35089, 0.81015, 0.76472
Dipole moment mu (Debye): 2.0864
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1634.5848
Zero-point vibrational energy (Hartree): 0.203671
Internal energy at 0 K (Hartree): -425.402407
Internal energy at 298.15 K (Hartree): -425.391923
Enthalpy at 298.15 K (Hartree): -425.390979
Free energy at 298.15 K (Hartree): -425.438774
Heat capacity at 298.15 K (cal/mol K): 37.333
Atomization energy at 0 K (kcal/mol): -2097.1495107071
Atomization energy at 298.15 K (kcal/mol): -2111.0118120261
Atomization enthalpy at 298.15 K (kcal/mol): -2124.052704064
Atomization free energy at 298.15 K (kcal/mol): -1943.7172851171