Molecule SMILES: C1CN2CCOC(C2)O1
Rotational constants A, B, C (GHz): 2.27724, 2.04084, 1.63035
Dipole moment mu (Debye): 1.7054
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 937.7332
Zero-point vibrational energy (Hartree): 0.175507
Internal energy at 0 K (Hartree): -440.2729
Internal energy at 298.15 K (Hartree): -440.265864
Enthalpy at 298.15 K (Hartree): -440.26492
Free energy at 298.15 K (Hartree): -440.304089
Heat capacity at 298.15 K (cal/mol K): 28.92
Atomization energy at 0 K (kcal/mol): -1867.621151214
Atomization energy at 298.15 K (kcal/mol): -1880.9808178241
Atomization enthalpy at 298.15 K (kcal/mol): -1892.242721847
Atomization free energy at 298.15 K (kcal/mol): -1730.688019761