Molecule SMILES: CNc1ncc(=O)on1
Rotational constants A, B, C (GHz): 4.98931, 1.0879, 0.89863
Dipole moment mu (Debye): 4.9658
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0965
HOMO-LUMO gap (Hartree): 0.1407
Electronic spatial extent r2 (Bohr^2): 1219.6018
Zero-point vibrational energy (Hartree): 0.100621
Internal energy at 0 K (Hartree): -469.998158
Internal energy at 298.15 K (Hartree): -469.989996
Enthalpy at 298.15 K (Hartree): -469.989052
Free energy at 298.15 K (Hartree): -470.031338
Heat capacity at 298.15 K (cal/mol K): 28.98
Atomization energy at 0 K (kcal/mol): -1398.694970676
Atomization energy at 298.15 K (kcal/mol): -1406.01549067
Atomization enthalpy at 298.15 K (kcal/mol): -1413.719418663
Atomization free energy at 298.15 K (kcal/mol): -1302.50788112