Molecule SMILES: CC12OC3=NCCC1C23
Rotational constants A, B, C (GHz): 3.63538, 1.59982, 1.31727
Dipole moment mu (Debye): 3.744
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 995.1219
Zero-point vibrational energy (Hartree): 0.148118
Internal energy at 0 K (Hartree): -401.875047
Internal energy at 298.15 K (Hartree): -401.867755
Enthalpy at 298.15 K (Hartree): -401.866811
Free energy at 298.15 K (Hartree): -401.906251
Heat capacity at 298.15 K (cal/mol K): 29.642
Atomization energy at 0 K (kcal/mol): -1754.983285714
Atomization energy at 298.15 K (kcal/mol): -1766.405832041
Atomization enthalpy at 298.15 K (kcal/mol): -1776.481744054
Atomization free energy at 298.15 K (kcal/mol): -1631.68655234