Molecule SMILES: c1cc(nc(c1N)N)O
Rotational constants A, B, C (GHz): 3.16082, 1.39657, 0.97184
Dipole moment mu (Debye): 2.3028
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.1838
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1149.0003
Zero-point vibrational energy (Hartree): 0.127515
Internal energy at 0 K (Hartree): -434.143503
Internal energy at 298.15 K (Hartree): -434.135668
Enthalpy at 298.15 K (Hartree): -434.134724
Free energy at 298.15 K (Hartree): -434.17535
Heat capacity at 298.15 K (cal/mol K): 31.271
Atomization energy at 0 K (kcal/mol): -1626.2334991301
Atomization energy at 298.15 K (kcal/mol): -1635.536947564
Atomization enthalpy at 298.15 K (kcal/mol): -1644.426867567
Atomization free energy at 298.15 K (kcal/mol): -1516.095001977