Molecule SMILES: CNc1c(nc(o1)N)O
Rotational constants A, B, C (GHz): 2.45216, 1.39073, 0.93293
Dipole moment mu (Debye): 2.5533
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.1868
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1228.9222
Zero-point vibrational energy (Hartree): 0.12473
Internal energy at 0 K (Hartree): -471.22873
Internal energy at 298.15 K (Hartree): -471.219773
Enthalpy at 298.15 K (Hartree): -471.218829
Free energy at 298.15 K (Hartree): -471.262429
Heat capacity at 298.15 K (cal/mol K): 32.91
Atomization energy at 0 K (kcal/mol): -1543.03835591
Atomization energy at 298.15 K (kcal/mol): -1551.637111737
Atomization enthalpy at 298.15 K (kcal/mol): -1560.5270317401
Atomization free energy at 298.15 K (kcal/mol): -1433.805981753