Molecule SMILES: c1cc([nH]c1N)N
Rotational constants A, B, C (GHz): 6.57421, 2.07019, 1.59473
Dipole moment mu (Debye): 0.3173
Isotropic polarizability alpha (Bohr^3): 60.48
HOMO energy (Hartree): -0.171
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 748.8092
Zero-point vibrational energy (Hartree): 0.115679
Internal energy at 0 K (Hartree): -320.781098
Internal energy at 298.15 K (Hartree): -320.773963
Enthalpy at 298.15 K (Hartree): -320.773018
Free energy at 298.15 K (Hartree): -320.812029
Heat capacity at 298.15 K (cal/mol K): 26.191
Atomization energy at 0 K (kcal/mol): -1343.193054644
Atomization energy at 298.15 K (kcal/mol): -1351.158026381
Atomization enthalpy at 298.15 K (kcal/mol): -1358.862581883
Atomization free energy at 298.15 K (kcal/mol): -1250.990019729