Molecule SMILES: CC1C(CC#N)N1C
Rotational constants A, B, C (GHz): 3.75372, 1.31418, 1.15621
Dipole moment mu (Debye): 4.4303
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1082.6346
Zero-point vibrational energy (Hartree): 0.152527
Internal energy at 0 K (Hartree): -343.967308
Internal energy at 298.15 K (Hartree): -343.958266
Enthalpy at 298.15 K (Hartree): -343.957322
Free energy at 298.15 K (Hartree): -344.001506
Heat capacity at 298.15 K (cal/mol K): 31.856
Atomization energy at 0 K (kcal/mol): -1704.4550060161
Atomization energy at 298.15 K (kcal/mol): -1714.778784084
Atomization enthalpy at 298.15 K (kcal/mol): -1724.855323606
Atomization free energy at 298.15 K (kcal/mol): -1585.4265888601