Molecule SMILES: C1N2CCN=C3NCC123
Rotational constants A, B, C (GHz): 2.75775, 1.95542, 1.34321
Dipole moment mu (Debye): 1.5703
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 964.4741
Zero-point vibrational energy (Hartree): 0.151212
Internal energy at 0 K (Hartree): -398.090239
Internal energy at 298.15 K (Hartree): -398.083299
Enthalpy at 298.15 K (Hartree): -398.082355
Free energy at 298.15 K (Hartree): -398.121139
Heat capacity at 298.15 K (cal/mol K): 28.543
Atomization energy at 0 K (kcal/mol): -1729.143092603
Atomization energy at 298.15 K (kcal/mol): -1740.785894589
Atomization enthalpy at 298.15 K (kcal/mol): -1750.861806602
Atomization free energy at 298.15 K (kcal/mol): -1605.295406327