Molecule SMILES: CNc1c(c(n[nH]1)O)N
Rotational constants A, B, C (GHz): 3.17189, 1.23107, 0.90598
Dipole moment mu (Debye): 2.013
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.1869
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1253.3577
Zero-point vibrational energy (Hartree): 0.137474
Internal energy at 0 K (Hartree): -451.330783
Internal energy at 298.15 K (Hartree): -451.321342
Enthalpy at 298.15 K (Hartree): -451.320397
Free energy at 298.15 K (Hartree): -451.364975
Heat capacity at 298.15 K (cal/mol K): 34.079
Atomization energy at 0 K (kcal/mol): -1594.806593392
Atomization energy at 298.15 K (kcal/mol): -1603.990187607
Atomization enthalpy at 298.15 K (kcal/mol): -1613.472476106
Atomization free energy at 298.15 K (kcal/mol): -1479.146017039