Molecule SMILES: c1cnc(cn1)N(=O)=O
Rotational constants A, B, C (GHz): 4.16204, 1.34352, 1.01566
Dipole moment mu (Debye): 3.9921
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.1057
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1048.6158
Zero-point vibrational energy (Hartree): 0.07907
Internal energy at 0 K (Hartree): -468.762087
Internal energy at 298.15 K (Hartree): -468.755434
Enthalpy at 298.15 K (Hartree): -468.754489
Free energy at 298.15 K (Hartree): -468.794281
Heat capacity at 298.15 K (cal/mol K): 23.853
Atomization energy at 0 K (kcal/mol): -1250.900913451
Atomization energy at 298.15 K (kcal/mol): -1257.391239038
Atomization enthalpy at 298.15 K (kcal/mol): -1263.908547512
Atomization free energy at 298.15 K (kcal/mol): -1167.466061793