Molecule SMILES: NC1C2NC2C1C#N
Rotational constants A, B, C (GHz): 3.22296, 2.01203, 1.58117
Dipole moment mu (Debye): 4.653
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 827.6956
Zero-point vibrational energy (Hartree): 0.120904
Internal energy at 0 K (Hartree): -358.802771
Internal energy at 298.15 K (Hartree): -358.795676
Enthalpy at 298.15 K (Hartree): -358.794732
Free energy at 298.15 K (Hartree): -358.834054
Heat capacity at 298.15 K (cal/mol K): 26.915
Atomization energy at 0 K (kcal/mol): -1452.945006253
Atomization energy at 298.15 K (kcal/mol): -1461.824258603
Atomization enthalpy at 298.15 K (kcal/mol): -1470.12181011
Atomization free energy at 298.15 K (kcal/mol): -1351.835736101