Molecule SMILES: NC1=NNC=CC1=N
Rotational constants A, B, C (GHz): 3.45694, 2.36341, 1.40453
Dipole moment mu (Debye): 3.006
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.1864
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 823.0823
Zero-point vibrational energy (Hartree): 0.110708
Internal energy at 0 K (Hartree): -374.922028
Internal energy at 298.15 K (Hartree): -374.915278
Enthalpy at 298.15 K (Hartree): -374.914334
Free energy at 298.15 K (Hartree): -374.952526
Heat capacity at 298.15 K (cal/mol K): 26.633
Atomization energy at 0 K (kcal/mol): -1379.175675722
Atomization energy at 298.15 K (kcal/mol): -1387.382238424
Atomization enthalpy at 298.15 K (kcal/mol): -1395.086793926
Atomization free energy at 298.15 K (kcal/mol): -1283.951184972