Molecule SMILES: CNc1c(c(n[nH]1)O)O
Rotational constants A, B, C (GHz): 3.14999, 1.23934, 0.93234
Dipole moment mu (Debye): 1.1061
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1219.6247
Zero-point vibrational energy (Hartree): 0.124304
Internal energy at 0 K (Hartree): -471.204049
Internal energy at 298.15 K (Hartree): -471.19445
Enthalpy at 298.15 K (Hartree): -471.193506
Free energy at 298.15 K (Hartree): -471.239136
Heat capacity at 298.15 K (cal/mol K): 33.648
Atomization energy at 0 K (kcal/mol): -1527.550806281
Atomization energy at 298.15 K (kcal/mol): -1535.74670133
Atomization enthalpy at 298.15 K (kcal/mol): -1544.636621333
Atomization free energy at 298.15 K (kcal/mol): -1419.189414616