Molecule SMILES: c1c2n(nc1N)CC2
Rotational constants A, B, C (GHz): 6.42444, 1.63147, 1.33091
Dipole moment mu (Debye): 2.4251
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 893.9267
Zero-point vibrational energy (Hartree): 0.121952
Internal energy at 0 K (Hartree): -358.826357
Internal energy at 298.15 K (Hartree): -358.819618
Enthalpy at 298.15 K (Hartree): -358.818673
Free energy at 298.15 K (Hartree): -358.857331
Heat capacity at 298.15 K (cal/mol K): 25.548
Atomization energy at 0 K (kcal/mol): -1467.745433527
Atomization energy at 298.15 K (kcal/mol): -1476.848079081
Atomization enthalpy at 298.15 K (kcal/mol): -1485.145003079
Atomization free energy at 298.15 K (kcal/mol): -1366.442263094