Molecule SMILES: CC1C2NC(C#N)C12
Rotational constants A, B, C (GHz): 3.35852, 1.88778, 1.51259
Dipole moment mu (Debye): 4.8074
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 867.9665
Zero-point vibrational energy (Hartree): 0.131465
Internal energy at 0 K (Hartree): -342.745508
Internal energy at 298.15 K (Hartree): -342.738164
Enthalpy at 298.15 K (Hartree): -342.73722
Free energy at 298.15 K (Hartree): -342.777033
Heat capacity at 298.15 K (cal/mol K): 27.669
Atomization energy at 0 K (kcal/mol): -1565.61612973
Atomization energy at 298.15 K (kcal/mol): -1575.228312592
Atomization enthalpy at 298.15 K (kcal/mol): -1584.118860104
Atomization free energy at 298.15 K (kcal/mol): -1458.281342789