Molecule SMILES: c1cc(nc(c1N)O)N
Rotational constants A, B, C (GHz): 3.16334, 1.39739, 0.9713
Dipole moment mu (Debye): 2.2335
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.1742
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1154.3423
Zero-point vibrational energy (Hartree): 0.126963
Internal energy at 0 K (Hartree): -434.142459
Internal energy at 298.15 K (Hartree): -434.134394
Enthalpy at 298.15 K (Hartree): -434.13345
Free energy at 298.15 K (Hartree): -434.17446
Heat capacity at 298.15 K (cal/mol K): 32.008
Atomization energy at 0 K (kcal/mol): -1625.578379734
Atomization energy at 298.15 K (kcal/mol): -1634.737501098
Atomization enthalpy at 298.15 K (kcal/mol): -1643.627421101
Atomization free energy at 298.15 K (kcal/mol): -1515.536518967