Molecule SMILES: Cc1[nH]c(cn1)C#N
Rotational constants A, B, C (GHz): 6.53493, 1.33041, 1.11306
Dipole moment mu (Debye): 4.2596
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 998.6408
Zero-point vibrational energy (Hartree): 0.097519
Internal energy at 0 K (Hartree): -357.709717
Internal energy at 298.15 K (Hartree): -357.702586
Enthalpy at 298.15 K (Hartree): -357.701642
Free energy at 298.15 K (Hartree): -357.741496
Heat capacity at 298.15 K (cal/mol K): 25.246
Atomization energy at 0 K (kcal/mol): -1394.895403681
Atomization energy at 298.15 K (kcal/mol): -1401.974960219
Atomization enthalpy at 298.15 K (kcal/mol): -1409.086519716
Atomization free energy at 298.15 K (kcal/mol): -1307.468339765