Molecule SMILES: c1c[nH]c(c1CC#N)N
Rotational constants A, B, C (GHz): 3.30799, 1.26096, 0.95
Dipole moment mu (Debye): 3.202
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1178.8373
Zero-point vibrational energy (Hartree): 0.126015
Internal energy at 0 K (Hartree): -396.977771
Internal energy at 298.15 K (Hartree): -396.969121
Enthalpy at 298.15 K (Hartree): -396.968177
Free energy at 298.15 K (Hartree): -397.011716
Heat capacity at 298.15 K (cal/mol K): 31.547
Atomization energy at 0 K (kcal/mol): -1658.911030305
Atomization energy at 298.15 K (kcal/mol): -1667.703686413
Atomization enthalpy at 298.15 K (kcal/mol): -1676.593606416
Atomization free energy at 298.15 K (kcal/mol): -1550.345070706