Molecule SMILES: Cc1cc(nc(n1)N)O
Rotational constants A, B, C (GHz): 2.04245, 1.82102, 0.96884
Dipole moment mu (Debye): 1.1711
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1167.9896
Zero-point vibrational energy (Hartree): 0.126134
Internal energy at 0 K (Hartree): -434.162373
Internal energy at 298.15 K (Hartree): -434.154175
Enthalpy at 298.15 K (Hartree): -434.153231
Free energy at 298.15 K (Hartree): -434.195194
Heat capacity at 298.15 K (cal/mol K): 31.142
Atomization energy at 0 K (kcal/mol): -1638.07459396
Atomization energy at 298.15 K (kcal/mol): -1647.1502566271
Atomization enthalpy at 298.15 K (kcal/mol): -1656.0401766301
Atomization free energy at 298.15 K (kcal/mol): -1528.5472905731