Molecule SMILES: c1cc(cnc1)N
Rotational constants A, B, C (GHz): 5.80863, 2.66674, 1.83068
Dipole moment mu (Debye): 3.1429
Isotropic polarizability alpha (Bohr^3): 63.26
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 656.1003
Zero-point vibrational energy (Hartree): 0.105287
Internal energy at 0 K (Hartree): -303.556664
Internal energy at 298.15 K (Hartree): -303.55101
Enthalpy at 298.15 K (Hartree): -303.550066
Free energy at 298.15 K (Hartree): -303.585747
Heat capacity at 298.15 K (cal/mol K): 22.057
Atomization energy at 0 K (kcal/mol): -1351.305490996
Atomization energy at 298.15 K (kcal/mol): -1359.311878327
Atomization enthalpy at 298.15 K (kcal/mol): -1366.424065333
Atomization free energy at 298.15 K (kcal/mol): -1264.936407254