Molecule SMILES: c1cnc-2[nH]ccnc12
Rotational constants A, B, C (GHz): 3.91457, 1.77711, 1.22224
Dipole moment mu (Debye): 3.5876
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1454
Electronic spatial extent r2 (Bohr^2): 930.4704
Zero-point vibrational energy (Hartree): 0.106247
Internal energy at 0 K (Hartree): -395.788692
Internal energy at 298.15 K (Hartree): -395.78286
Enthalpy at 298.15 K (Hartree): -395.781916
Free energy at 298.15 K (Hartree): -395.818705
Heat capacity at 298.15 K (cal/mol K): 23.929
Atomization energy at 0 K (kcal/mol): -1540.604876008
Atomization energy at 298.15 K (kcal/mol): -1549.3887469901
Atomization enthalpy at 298.15 K (kcal/mol): -1557.092674983
Atomization free energy at 298.15 K (kcal/mol): -1442.942512793