Molecule SMILES: c1cnc(cn1)N(=O)=O
Rotational constants A, B, C (GHz): 4.16342, 1.34308, 1.01549
Dipole moment mu (Debye): 3.9933
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.1057
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1048.7646
Zero-point vibrational energy (Hartree): 0.07907
Internal energy at 0 K (Hartree): -468.762088
Internal energy at 298.15 K (Hartree): -468.755429
Enthalpy at 298.15 K (Hartree): -468.754485
Free energy at 298.15 K (Hartree): -468.794322
Heat capacity at 298.15 K (cal/mol K): 23.857
Atomization energy at 0 K (kcal/mol): -1250.90154096
Atomization energy at 298.15 K (kcal/mol): -1257.388101493
Atomization enthalpy at 298.15 K (kcal/mol): -1263.906037476
Atomization free energy at 298.15 K (kcal/mol): -1167.491789662