Molecule SMILES: Cc1c(ccn1C)C#N
Rotational constants A, B, C (GHz): 3.25499, 1.29493, 0.93726
Dipole moment mu (Debye): 6.6728
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1212.5437
Zero-point vibrational energy (Hartree): 0.136729
Internal energy at 0 K (Hartree): -380.938397
Internal energy at 298.15 K (Hartree): -380.929474
Enthalpy at 298.15 K (Hartree): -380.928529
Free energy at 298.15 K (Hartree): -380.972407
Heat capacity at 298.15 K (cal/mol K): 31.895
Atomization energy at 0 K (kcal/mol): -1782.807662283
Atomization energy at 298.15 K (kcal/mol): -1792.3181886871
Atomization enthalpy at 298.15 K (kcal/mol): -1801.800477186
Atomization free energy at 298.15 K (kcal/mol): -1667.905116802