Molecule SMILES: c1coc2c1OCCC2
Rotational constants A, B, C (GHz): 3.4218, 1.59843, 1.13119
Dipole moment mu (Debye): 1.2247
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1043.3109
Zero-point vibrational energy (Hartree): 0.139295
Internal energy at 0 K (Hartree): -421.86183
Internal energy at 298.15 K (Hartree): -421.855018
Enthalpy at 298.15 K (Hartree): -421.854074
Free energy at 298.15 K (Hartree): -421.892976
Heat capacity at 298.15 K (cal/mol K): 27.347
Atomization energy at 0 K (kcal/mol): -1758.9604377561
Atomization energy at 298.15 K (kcal/mol): -1769.795635659
Atomization enthalpy at 298.15 K (kcal/mol): -1779.2785516671
Atomization free energy at 298.15 K (kcal/mol): -1642.3648729931