Molecule SMILES: Cc1cc(n[nH]1)N
Rotational constants A, B, C (GHz): 7.44031, 1.99441, 1.59195
Dipole moment mu (Debye): 2.1592
Isotropic polarizability alpha (Bohr^3): 60.19
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 759.1301
Zero-point vibrational energy (Hartree): 0.115322
Internal energy at 0 K (Hartree): -320.785748
Internal energy at 298.15 K (Hartree): -320.778681
Enthalpy at 298.15 K (Hartree): -320.777737
Free energy at 298.15 K (Hartree): -320.81738
Heat capacity at 298.15 K (cal/mol K): 25.405
Atomization energy at 0 K (kcal/mol): -1346.1109714941
Atomization energy at 298.15 K (kcal/mol): -1354.118613843
Atomization enthalpy at 298.15 K (kcal/mol): -1361.823796854
Atomization free energy at 298.15 K (kcal/mol): -1254.3478203881