Molecule SMILES: CC1NC2CC12C#N
Rotational constants A, B, C (GHz): 3.26012, 1.80008, 1.43285
Dipole moment mu (Debye): 3.5118
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 905.8003
Zero-point vibrational energy (Hartree): 0.131311
Internal energy at 0 K (Hartree): -342.757392
Internal energy at 298.15 K (Hartree): -342.749963
Enthalpy at 298.15 K (Hartree): -342.749019
Free energy at 298.15 K (Hartree): -342.78893
Heat capacity at 298.15 K (cal/mol K): 28.093
Atomization energy at 0 K (kcal/mol): -1573.073446686
Atomization energy at 298.15 K (kcal/mol): -1582.632291283
Atomization enthalpy at 298.15 K (kcal/mol): -1591.522838795
Atomization free energy at 298.15 K (kcal/mol): -1465.746817362