Molecule SMILES: CC1=CC(N)(CC1)C#N
Rotational constants A, B, C (GHz): 2.66312, 1.16316, 1.10302
Dipole moment mu (Debye): 4.7757
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1233.8092
Zero-point vibrational energy (Hartree): 0.159659
Internal energy at 0 K (Hartree): -382.099293
Internal energy at 298.15 K (Hartree): -382.09009
Enthalpy at 298.15 K (Hartree): -382.089146
Free energy at 298.15 K (Hartree): -382.13315
Heat capacity at 298.15 K (cal/mol K): 34.446
Atomization energy at 0 K (kcal/mol): -1883.428730433
Atomization energy at 298.15 K (kcal/mol): -1894.540659805
Atomization enthalpy at 298.15 K (kcal/mol): -1905.209567823
Atomization free energy at 298.15 K (kcal/mol): -1755.059214303