Molecule SMILES: CC1C2NC1(C)C2C#N
Rotational constants A, B, C (GHz): 2.448, 1.33936, 1.2246
Dipole moment mu (Debye): 2.985
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1142.1337
Zero-point vibrational energy (Hartree): 0.159183
Internal energy at 0 K (Hartree): -382.027604
Internal energy at 298.15 K (Hartree): -382.018885
Enthalpy at 298.15 K (Hartree): -382.01794
Free energy at 298.15 K (Hartree): -382.060637
Heat capacity at 298.15 K (cal/mol K): 33.186
Atomization energy at 0 K (kcal/mol): -1838.443237732
Atomization energy at 298.15 K (kcal/mol): -1849.8588814601
Atomization enthalpy at 298.15 K (kcal/mol): -1860.527161969
Atomization free energy at 298.15 K (kcal/mol): -1709.556654186