Molecule SMILES: NC12C3C4C1C2(C#N)N34
Rotational constants A, B, C (GHz): 2.85861, 1.73057, 1.30863
Dipole moment mu (Debye): 4.5517
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 944.409
Zero-point vibrational energy (Hartree): 0.101078
Internal energy at 0 K (Hartree): -395.608378
Internal energy at 298.15 K (Hartree): -395.601139
Enthalpy at 298.15 K (Hartree): -395.600195
Free energy at 298.15 K (Hartree): -395.640048
Heat capacity at 298.15 K (cal/mol K): 27.842
Atomization energy at 0 K (kcal/mol): -1427.4562181821
Atomization energy at 298.15 K (kcal/mol): -1435.3571840011
Atomization enthalpy at 298.15 K (kcal/mol): -1443.061111994
Atomization free energy at 298.15 K (kcal/mol): -1330.83363738