Molecule SMILES: Cc1c(nc(n1C)N)O
Rotational constants A, B, C (GHz): 2.36246, 1.62846, 0.97838
Dipole moment mu (Debye): 2.9158
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.1703
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1186.801
Zero-point vibrational energy (Hartree): 0.148013
Internal energy at 0 K (Hartree): -435.313709
Internal energy at 298.15 K (Hartree): -435.3041
Enthalpy at 298.15 K (Hartree): -435.303155
Free energy at 298.15 K (Hartree): -435.347675
Heat capacity at 298.15 K (cal/mol K): 34.887
Atomization energy at 0 K (kcal/mol): -1732.69667607
Atomization energy at 298.15 K (kcal/mol): -1742.664029026
Atomization enthalpy at 298.15 K (kcal/mol): -1752.73931353
Atomization free energy at 298.15 K (kcal/mol): -1610.516908716