Molecule SMILES: c1cnc-2nn[nH]cc12
Rotational constants A, B, C (GHz): 4.08219, 1.7389, 1.21945
Dipole moment mu (Debye): 6.3466
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 914.8858
Zero-point vibrational energy (Hartree): 0.093526
Internal energy at 0 K (Hartree): -411.791918
Internal energy at 298.15 K (Hartree): -411.786127
Enthalpy at 298.15 K (Hartree): -411.785183
Free energy at 298.15 K (Hartree): -411.821974
Heat capacity at 298.15 K (cal/mol K): 23.286
Atomization energy at 0 K (kcal/mol): -1394.025048698
Atomization energy at 298.15 K (kcal/mol): -1401.9454672961
Atomization enthalpy at 298.15 K (kcal/mol): -1409.056399284
Atomization free energy at 298.15 K (kcal/mol): -1302.767042337