Molecule SMILES: c1c(c[nH]c1N)CC#N
Rotational constants A, B, C (GHz): 3.94659, 0.92666, 0.80894
Dipole moment mu (Debye): 4.7782
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1379.3038
Zero-point vibrational energy (Hartree): 0.126006
Internal energy at 0 K (Hartree): -396.977243
Internal energy at 298.15 K (Hartree): -396.968586
Enthalpy at 298.15 K (Hartree): -396.967641
Free energy at 298.15 K (Hartree): -397.011471
Heat capacity at 298.15 K (cal/mol K): 31.562
Atomization energy at 0 K (kcal/mol): -1658.579705553
Atomization energy at 298.15 K (kcal/mol): -1667.3679690981
Atomization enthalpy at 298.15 K (kcal/mol): -1676.257261592
Atomization free energy at 298.15 K (kcal/mol): -1550.191331001