Molecule SMILES: c1c(nn[nH]1)CC#N
Rotational constants A, B, C (GHz): 6.53595, 1.32976, 1.11249
Dipole moment mu (Debye): 2.256
Isotropic polarizability alpha (Bohr^3): 59.08
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 961.1075
Zero-point vibrational energy (Hartree): 0.085913
Internal energy at 0 K (Hartree): -373.715897
Internal energy at 298.15 K (Hartree): -373.709224
Enthalpy at 298.15 K (Hartree): -373.70828
Free energy at 298.15 K (Hartree): -373.747982
Heat capacity at 298.15 K (cal/mol K): 23.291
Atomization energy at 0 K (kcal/mol): -1250.169237957
Atomization energy at 298.15 K (kcal/mol): -1256.647013364
Atomization enthalpy at 298.15 K (kcal/mol): -1263.165576856
Atomization free energy at 298.15 K (kcal/mol): -1169.311565762