Molecule SMILES: CC1CNC(C#N)C1C
Rotational constants A, B, C (GHz): 1.88881, 1.61009, 1.32742
Dipole moment mu (Debye): 4.7168
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1129.3495
Zero-point vibrational energy (Hartree): 0.184277
Internal energy at 0 K (Hartree): -383.290225
Internal energy at 298.15 K (Hartree): -383.281008
Enthalpy at 298.15 K (Hartree): -383.280064
Free energy at 298.15 K (Hartree): -383.324243
Heat capacity at 298.15 K (cal/mol K): 34.775
Atomization energy at 0 K (kcal/mol): -2002.8976589071
Atomization energy at 298.15 K (kcal/mol): -2015.777908641
Atomization enthalpy at 298.15 K (kcal/mol): -2027.632808669
Atomization free energy at 298.15 K (kcal/mol): -1861.2582099541