Molecule SMILES: NC1=NC(F)=NC(=N)O1
Rotational constants A, B, C (GHz): 2.1255, 1.94872, 1.01664
Dipole moment mu (Debye): 4.55
Isotropic polarizability alpha (Bohr^3): 61.59
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1037.0272
Zero-point vibrational energy (Hartree): 0.078446
Internal energy at 0 K (Hartree): -510.149746
Internal energy at 298.15 K (Hartree): -510.142408
Enthalpy at 298.15 K (Hartree): -510.141463
Free energy at 298.15 K (Hartree): -510.181904
Heat capacity at 298.15 K (cal/mol K): 26.866
Atomization energy at 0 K (kcal/mol): -1248.653803722
Atomization energy at 298.15 K (kcal/mol): -1254.713658135
Atomization enthalpy at 298.15 K (kcal/mol): -1261.230966609
Atomization free energy at 298.15 K (kcal/mol): -1164.975478572