Molecule SMILES: Cc1cccn1C
Rotational constants A, B, C (GHz): 3.88827, 3.17034, 1.78537
Dipole moment mu (Debye): 2.0775
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.191
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 718.2272
Zero-point vibrational energy (Hartree): 0.137574
Internal energy at 0 K (Hartree): -288.682324
Internal energy at 298.15 K (Hartree): -288.675088
Enthalpy at 298.15 K (Hartree): -288.674144
Free energy at 298.15 K (Hartree): -288.713769
Heat capacity at 298.15 K (cal/mol K): 26.091
Atomization energy at 0 K (kcal/mol): -1578.419823366
Atomization energy at 298.15 K (kcal/mol): -1588.0997772
Atomization enthalpy at 298.15 K (kcal/mol): -1596.990952221
Atomization free energy at 298.15 K (kcal/mol): -1473.784580143