Molecule SMILES: C1C2C1C1OCCOC21
Rotational constants A, B, C (GHz): 2.94048, 1.72293, 1.41145
Dipole moment mu (Debye): 0.3472
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 974.1185
Zero-point vibrational energy (Hartree): 0.161924
Internal energy at 0 K (Hartree): -422.984686
Internal energy at 298.15 K (Hartree): -422.977647
Enthalpy at 298.15 K (Hartree): -422.976703
Free energy at 298.15 K (Hartree): -423.016092
Heat capacity at 298.15 K (cal/mol K): 28.553
Atomization energy at 0 K (kcal/mol): -1835.7110635461
Atomization energy at 298.15 K (kcal/mol): -1848.180922394
Atomization enthalpy at 298.15 K (kcal/mol): -1858.849830412
Atomization free energy at 298.15 K (kcal/mol): -1705.907689351