Molecule SMILES: c1c[nH]c(c1N)CC#N
Rotational constants A, B, C (GHz): 2.99999, 1.21275, 0.90334
Dipole moment mu (Debye): 3.8557
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1237.2969
Zero-point vibrational energy (Hartree): 0.125997
Internal energy at 0 K (Hartree): -396.974722
Internal energy at 298.15 K (Hartree): -396.966041
Enthalpy at 298.15 K (Hartree): -396.965097
Free energy at 298.15 K (Hartree): -397.009011
Heat capacity at 298.15 K (cal/mol K): 31.393
Atomization energy at 0 K (kcal/mol): -1656.997755364
Atomization energy at 298.15 K (kcal/mol): -1665.7709586931
Atomization enthalpy at 298.15 K (kcal/mol): -1674.660878696
Atomization free energy at 298.15 K (kcal/mol): -1548.647658861