Molecule SMILES: CNc1c([nH]nc1O)N
Rotational constants A, B, C (GHz): 2.01831, 1.78377, 1.00191
Dipole moment mu (Debye): 1.7908
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1160.5662
Zero-point vibrational energy (Hartree): 0.137617
Internal energy at 0 K (Hartree): -451.329953
Internal energy at 298.15 K (Hartree): -451.320745
Enthalpy at 298.15 K (Hartree): -451.319801
Free energy at 298.15 K (Hartree): -451.363765
Heat capacity at 298.15 K (cal/mol K): 33.855
Atomization energy at 0 K (kcal/mol): -1594.285760922
Atomization energy at 298.15 K (kcal/mol): -1603.615564734
Atomization enthalpy at 298.15 K (kcal/mol): -1613.098480742
Atomization free energy at 298.15 K (kcal/mol): -1478.386731149