Molecule SMILES: CNc1c(onc1O)N
Rotational constants A, B, C (GHz): 2.00338, 1.80329, 1.00652
Dipole moment mu (Debye): 2.4557
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1144.6451
Zero-point vibrational energy (Hartree): 0.124867
Internal energy at 0 K (Hartree): -471.18784
Internal energy at 298.15 K (Hartree): -471.179028
Enthalpy at 298.15 K (Hartree): -471.178084
Free energy at 298.15 K (Hartree): -471.221409
Heat capacity at 298.15 K (cal/mol K): 32.488
Atomization energy at 0 K (kcal/mol): -1517.3795129
Atomization energy at 298.15 K (kcal/mol): -1526.069257532
Atomization enthalpy at 298.15 K (kcal/mol): -1534.959177535
Atomization free energy at 298.15 K (kcal/mol): -1408.065562573