Molecule SMILES: Cc1nccc(n1)NC
Rotational constants A, B, C (GHz): 3.69083, 1.15802, 0.89124
Dipole moment mu (Debye): 3.4923
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1309.0426
Zero-point vibrational energy (Hartree): 0.148789
Internal energy at 0 K (Hartree): -398.202986
Internal energy at 298.15 K (Hartree): -398.193881
Enthalpy at 298.15 K (Hartree): -398.192937
Free energy at 298.15 K (Hartree): -398.238332
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -1799.892849826
Atomization energy at 298.15 K (kcal/mol): -1810.177094827
Atomization enthalpy at 298.15 K (kcal/mol): -1820.25300684
Atomization free energy at 298.15 K (kcal/mol): -1678.835068564