Molecule SMILES: OCC1C2C3CN3C12
Rotational constants A, B, C (GHz): 4.69136, 1.46426, 1.3305
Dipole moment mu (Debye): 1.8418
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 949.7797
Zero-point vibrational energy (Hartree): 0.142529
Internal energy at 0 K (Hartree): -363.74805
Internal energy at 298.15 K (Hartree): -363.74087
Enthalpy at 298.15 K (Hartree): -363.739926
Free energy at 298.15 K (Hartree): -363.779542
Heat capacity at 298.15 K (cal/mol K): 27.81
Atomization energy at 0 K (kcal/mol): -1579.139576189
Atomization energy at 298.15 K (kcal/mol): -1589.743223271
Atomization enthalpy at 298.15 K (kcal/mol): -1599.226766788
Atomization free energy at 298.15 K (kcal/mol): -1465.1506838121