Molecule SMILES: NC1CC2NC12C#N
Rotational constants A, B, C (GHz): 3.41133, 1.78499, 1.45489
Dipole moment mu (Debye): 2.6193
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 879.0127
Zero-point vibrational energy (Hartree): 0.120845
Internal energy at 0 K (Hartree): -358.806062
Internal energy at 298.15 K (Hartree): -358.798915
Enthalpy at 298.15 K (Hartree): -358.797971
Free energy at 298.15 K (Hartree): -358.837327
Heat capacity at 298.15 K (cal/mol K): 27.207
Atomization energy at 0 K (kcal/mol): -1455.010138372
Atomization energy at 298.15 K (kcal/mol): -1463.856760254
Atomization enthalpy at 298.15 K (kcal/mol): -1472.154311761
Atomization free energy at 298.15 K (kcal/mol): -1353.889573058