Molecule SMILES: Cc1c(cn(n1)C)C#N
Rotational constants A, B, C (GHz): 3.04004, 1.26092, 0.90129
Dipole moment mu (Debye): 4.996
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1249.5854
Zero-point vibrational energy (Hartree): 0.125023
Internal energy at 0 K (Hartree): -396.982312
Internal energy at 298.15 K (Hartree): -396.973392
Enthalpy at 298.15 K (Hartree): -396.972448
Free energy at 298.15 K (Hartree): -397.01723
Heat capacity at 298.15 K (cal/mol K): 30.803
Atomization energy at 0 K (kcal/mol): -1661.760548674
Atomization energy at 298.15 K (kcal/mol): -1670.383777352
Atomization enthalpy at 298.15 K (kcal/mol): -1679.273697355
Atomization free energy at 298.15 K (kcal/mol): -1553.805155332