Molecule SMILES: c1cc([nH]c1CC#N)N
Rotational constants A, B, C (GHz): 3.50262, 1.03142, 0.84011
Dipole moment mu (Debye): 2.9911
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1325.5929
Zero-point vibrational energy (Hartree): 0.125933
Internal energy at 0 K (Hartree): -396.977682
Internal energy at 298.15 K (Hartree): -396.969031
Enthalpy at 298.15 K (Hartree): -396.968087
Free energy at 298.15 K (Hartree): -397.011902
Heat capacity at 298.15 K (cal/mol K): 31.506
Atomization energy at 0 K (kcal/mol): -1658.8551820041
Atomization energy at 298.15 K (kcal/mol): -1667.647210603
Atomization enthalpy at 298.15 K (kcal/mol): -1676.537130606
Atomization free energy at 298.15 K (kcal/mol): -1550.4617873801