Molecule SMILES: CN=c1nccncn1
Rotational constants A, B, C (GHz): 3.12752, 1.50605, 1.20215
Dipole moment mu (Debye): 2.9118
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.1014
HOMO-LUMO gap (Hartree): 0.1443
Electronic spatial extent r2 (Bohr^2): 1036.73
Zero-point vibrational energy (Hartree): 0.113408
Internal energy at 0 K (Hartree): -412.979689
Internal energy at 298.15 K (Hartree): -412.971913
Enthalpy at 298.15 K (Hartree): -412.970969
Free energy at 298.15 K (Hartree): -413.012261
Heat capacity at 298.15 K (cal/mol K): 28.172
Atomization energy at 0 K (kcal/mol): -1511.510421223
Atomization energy at 298.15 K (kcal/mol): -1519.962339944
Atomization enthalpy at 298.15 K (kcal/mol): -1528.259263942
Atomization free energy at 298.15 K (kcal/mol): -1408.460265734