Molecule SMILES: Cn1c(c(c(n1)O)O)N
Rotational constants A, B, C (GHz): 2.41877, 1.62154, 0.98024
Dipole moment mu (Debye): 1.1135
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1147.3484
Zero-point vibrational energy (Hartree): 0.124052
Internal energy at 0 K (Hartree): -471.212451
Internal energy at 298.15 K (Hartree): -471.202853
Enthalpy at 298.15 K (Hartree): -471.201909
Free energy at 298.15 K (Hartree): -471.246633
Heat capacity at 298.15 K (cal/mol K): 34.051
Atomization energy at 0 K (kcal/mol): -1532.823136899
Atomization energy at 298.15 K (kcal/mol): -1541.019659457
Atomization enthalpy at 298.15 K (kcal/mol): -1549.90957946
Atomization free energy at 298.15 K (kcal/mol): -1423.893849589