Molecule SMILES: c1cn2c(c1N)CC2
Rotational constants A, B, C (GHz): 3.88315, 2.07387, 1.38217
Dipole moment mu (Debye): 1.5633
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.1696
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 875.8369
Zero-point vibrational energy (Hartree): 0.133094
Internal energy at 0 K (Hartree): -342.776524
Internal energy at 298.15 K (Hartree): -342.769355
Enthalpy at 298.15 K (Hartree): -342.768411
Free energy at 298.15 K (Hartree): -342.80813
Heat capacity at 298.15 K (cal/mol K): 26.939
Atomization energy at 0 K (kcal/mol): -1585.078948874
Atomization energy at 298.15 K (kcal/mol): -1594.8009458111
Atomization enthalpy at 298.15 K (kcal/mol): -1603.691493323
Atomization free energy at 298.15 K (kcal/mol): -1477.794990162