Molecule SMILES: CNc1cnc(=O)on1
Rotational constants A, B, C (GHz): 5.03419, 1.07672, 0.89255
Dipole moment mu (Debye): 7.2256
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0961
HOMO-LUMO gap (Hartree): 0.1492
Electronic spatial extent r2 (Bohr^2): 1225.7272
Zero-point vibrational energy (Hartree): 0.100492
Internal energy at 0 K (Hartree): -469.994586
Internal energy at 298.15 K (Hartree): -469.986459
Enthalpy at 298.15 K (Hartree): -469.985515
Free energy at 298.15 K (Hartree): -470.027969
Heat capacity at 298.15 K (cal/mol K): 28.903
Atomization energy at 0 K (kcal/mol): -1396.453508528
Atomization energy at 298.15 K (kcal/mol): -1403.795991337
Atomization enthalpy at 298.15 K (kcal/mol): -1411.49991933
Atomization free energy at 298.15 K (kcal/mol): -1300.393803299