Molecule SMILES: Cc1c(n[nH]c1C#N)C
Rotational constants A, B, C (GHz): 3.27417, 1.27055, 0.92585
Dipole moment mu (Debye): 2.6893
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1213.84
Zero-point vibrational energy (Hartree): 0.124983
Internal energy at 0 K (Hartree): -396.983866
Internal energy at 298.15 K (Hartree): -396.975002
Enthalpy at 298.15 K (Hartree): -396.974058
Free energy at 298.15 K (Hartree): -397.017644
Heat capacity at 298.15 K (cal/mol K): 31.413
Atomization energy at 0 K (kcal/mol): -1662.73569766
Atomization energy at 298.15 K (kcal/mol): -1671.3940668421
Atomization enthalpy at 298.15 K (kcal/mol): -1680.283986845
Atomization free energy at 298.15 K (kcal/mol): -1554.064944058