Molecule SMILES: CNc1c(c(c[nH]1)N)O
Rotational constants A, B, C (GHz): 2.96609, 1.26397, 0.94432
Dipole moment mu (Debye): 2.1235
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.1775
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1249.4261
Zero-point vibrational energy (Hartree): 0.148742
Internal energy at 0 K (Hartree): -435.275504
Internal energy at 298.15 K (Hartree): -435.265956
Enthalpy at 298.15 K (Hartree): -435.265011
Free energy at 298.15 K (Hartree): -435.310124
Heat capacity at 298.15 K (cal/mol K): 34.996
Atomization energy at 0 K (kcal/mol): -1708.7226947251
Atomization energy at 298.15 K (kcal/mol): -1718.72832573
Atomization enthalpy at 298.15 K (kcal/mol): -1728.803610234
Atomization free energy at 298.15 K (kcal/mol): -1586.953318257