Molecule SMILES: NC1(CC2NC12)C#N
Rotational constants A, B, C (GHz): 3.91824, 1.74626, 1.55806
Dipole moment mu (Debye): 4.2654
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 842.3476
Zero-point vibrational energy (Hartree): 0.120264
Internal energy at 0 K (Hartree): -358.799296
Internal energy at 298.15 K (Hartree): -358.792173
Enthalpy at 298.15 K (Hartree): -358.791229
Free energy at 298.15 K (Hartree): -358.830349
Heat capacity at 298.15 K (cal/mol K): 27.427
Atomization energy at 0 K (kcal/mol): -1450.764412478
Atomization energy at 298.15 K (kcal/mol): -1459.626094576
Atomization enthalpy at 298.15 K (kcal/mol): -1467.923646083
Atomization free energy at 298.15 K (kcal/mol): -1349.510815256