Molecule SMILES: Cc1cc(n(n1)C)N
Rotational constants A, B, C (GHz): 3.90305, 1.71695, 1.21358
Dipole moment mu (Debye): 3.0211
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 998.6029
Zero-point vibrational energy (Hartree): 0.142988
Internal energy at 0 K (Hartree): -360.071111
Internal energy at 298.15 K (Hartree): -360.062541
Enthalpy at 298.15 K (Hartree): -360.061596
Free energy at 298.15 K (Hartree): -360.10413
Heat capacity at 298.15 K (cal/mol K): 30.62
Atomization energy at 0 K (kcal/mol): -1620.988151399
Atomization energy at 298.15 K (kcal/mol): -1630.718933462
Atomization enthalpy at 298.15 K (kcal/mol): -1640.20184947
Atomization free energy at 298.15 K (kcal/mol): -1507.597275099