Molecule SMILES: OCC1C2C3NC3C12
Rotational constants A, B, C (GHz): 4.49333, 1.51532, 1.36632
Dipole moment mu (Debye): 3.0756
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 934.8544
Zero-point vibrational energy (Hartree): 0.14258
Internal energy at 0 K (Hartree): -363.753252
Internal energy at 298.15 K (Hartree): -363.746072
Enthalpy at 298.15 K (Hartree): -363.745127
Free energy at 298.15 K (Hartree): -363.785015
Heat capacity at 298.15 K (cal/mol K): 28.01
Atomization energy at 0 K (kcal/mol): -1582.403878007
Atomization energy at 298.15 K (kcal/mol): -1593.007525089
Atomization enthalpy at 298.15 K (kcal/mol): -1602.490441097
Atomization free energy at 298.15 K (kcal/mol): -1468.585040569