Molecule SMILES: Cc1cc(c(o1)N)N
Rotational constants A, B, C (GHz): 3.66207, 1.72961, 1.19314
Dipole moment mu (Debye): 1.0518
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.1793
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 992.4603
Zero-point vibrational energy (Hartree): 0.131229
Internal energy at 0 K (Hartree): -379.950489
Internal energy at 298.15 K (Hartree): -379.942295
Enthalpy at 298.15 K (Hartree): -379.941351
Free energy at 298.15 K (Hartree): -379.982627
Heat capacity at 298.15 K (cal/mol K): 30.549
Atomization energy at 0 K (kcal/mol): -1557.567699296
Atomization energy at 298.15 K (kcal/mol): -1566.645871999
Atomization enthalpy at 298.15 K (kcal/mol): -1575.536419511
Atomization free energy at 298.15 K (kcal/mol): -1450.3615517