Molecule SMILES: C(=N)Nc1nc(no1)O
Rotational constants A, B, C (GHz): 5.93383, 0.99413, 0.85148
Dipole moment mu (Debye): 5.7718
Isotropic polarizability alpha (Bohr^3): 64.95
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1247.062
Zero-point vibrational energy (Hartree): 0.090597
Internal energy at 0 K (Hartree): -486.066164
Internal energy at 298.15 K (Hartree): -486.058478
Enthalpy at 298.15 K (Hartree): -486.057534
Free energy at 298.15 K (Hartree): -486.099008
Heat capacity at 298.15 K (cal/mol K): 27.616
Atomization energy at 0 K (kcal/mol): -1292.765176386
Atomization energy at 298.15 K (kcal/mol): -1299.495210411
Atomization enthalpy at 298.15 K (kcal/mol): -1306.606142399
Atomization free energy at 298.15 K (kcal/mol): -1202.744617773