Molecule SMILES: Cc1cc([nH]c1C#N)N
Rotational constants A, B, C (GHz): 2.82156, 1.28263, 0.88806
Dipole moment mu (Debye): 5.859
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1252.0272
Zero-point vibrational energy (Hartree): 0.125559
Internal energy at 0 K (Hartree): -396.992129
Internal energy at 298.15 K (Hartree): -396.983201
Enthalpy at 298.15 K (Hartree): -396.982256
Free energy at 298.15 K (Hartree): -397.025735
Heat capacity at 298.15 K (cal/mol K): 32.556
Atomization energy at 0 K (kcal/mol): -1667.920804527
Atomization energy at 298.15 K (kcal/mol): -1676.539013133
Atomization enthalpy at 298.15 K (kcal/mol): -1685.428305627
Atomization free energy at 298.15 K (kcal/mol): -1559.142119377