Molecule SMILES: Cc1c[nH]nc1CC#N
Rotational constants A, B, C (GHz): 2.94745, 1.26623, 0.97975
Dipole moment mu (Debye): 4.8344
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1182.5819
Zero-point vibrational energy (Hartree): 0.125761
Internal energy at 0 K (Hartree): -396.974697
Internal energy at 298.15 K (Hartree): -396.966211
Enthalpy at 298.15 K (Hartree): -396.965267
Free energy at 298.15 K (Hartree): -397.008603
Heat capacity at 298.15 K (cal/mol K): 30.36
Atomization energy at 0 K (kcal/mol): -1656.982067639
Atomization energy at 298.15 K (kcal/mol): -1665.877635223
Atomization enthalpy at 298.15 K (kcal/mol): -1674.767555226
Atomization free energy at 298.15 K (kcal/mol): -1548.391635189