Molecule SMILES: COC1=NCCC2CN12
Rotational constants A, B, C (GHz): 3.17089, 1.39172, 1.08086
Dipole moment mu (Debye): 1.7285
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1154.89
Zero-point vibrational energy (Hartree): 0.161254
Internal energy at 0 K (Hartree): -419.194455
Internal energy at 298.15 K (Hartree): -419.186379
Enthalpy at 298.15 K (Hartree): -419.185434
Free energy at 298.15 K (Hartree): -419.227031
Heat capacity at 298.15 K (cal/mol K): 30.83
Atomization energy at 0 K (kcal/mol): -1806.467889128
Atomization energy at 298.15 K (kcal/mol): -1818.2863936341
Atomization enthalpy at 298.15 K (kcal/mol): -1828.954674143
Atomization free energy at 298.15 K (kcal/mol): -1677.0385102971