Molecule SMILES: c1c([nH]cn1)CN2CC2
Rotational constants A, B, C (GHz): 5.0109, 0.92698, 0.88026
Dipole moment mu (Debye): 3.677
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1344.9589
Zero-point vibrational energy (Hartree): 0.150296
Internal energy at 0 K (Hartree): -398.132832
Internal energy at 298.15 K (Hartree): -398.124943
Enthalpy at 298.15 K (Hartree): -398.123999
Free energy at 298.15 K (Hartree): -398.166292
Heat capacity at 298.15 K (cal/mol K): 29.408
Atomization energy at 0 K (kcal/mol): -1755.87058344
Atomization energy at 298.15 K (kcal/mol): -1766.917879385
Atomization enthalpy at 298.15 K (kcal/mol): -1776.993791398
Atomization free energy at 298.15 K (kcal/mol): -1633.629320204