Molecule SMILES: NC1=NC(=N)N=C(F)O1
Rotational constants A, B, C (GHz): 2.05675, 1.99513, 1.01307
Dipole moment mu (Debye): 5.207
Isotropic polarizability alpha (Bohr^3): 61.47
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1041.9522
Zero-point vibrational energy (Hartree): 0.078482
Internal energy at 0 K (Hartree): -510.132938
Internal energy at 298.15 K (Hartree): -510.125671
Enthalpy at 298.15 K (Hartree): -510.124727
Free energy at 298.15 K (Hartree): -510.164956
Heat capacity at 298.15 K (cal/mol K): 26.927
Atomization energy at 0 K (kcal/mol): -1238.10663245
Atomization energy at 298.15 K (kcal/mol): -1244.211040002
Atomization enthalpy at 298.15 K (kcal/mol): -1250.728975985
Atomization free energy at 298.15 K (kcal/mol): -1154.34045604