Molecule SMILES: FC1=NC=NC(=N)O1
Rotational constants A, B, C (GHz): 4.0849, 2.07066, 1.37411
Dipole moment mu (Debye): 1.806
Isotropic polarizability alpha (Bohr^3): 52.55
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0795
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 774.9776
Zero-point vibrational energy (Hartree): 0.061082
Internal energy at 0 K (Hartree): -454.773734
Internal energy at 298.15 K (Hartree): -454.767816
Enthalpy at 298.15 K (Hartree): -454.766872
Free energy at 298.15 K (Hartree): -454.804256
Heat capacity at 298.15 K (cal/mol K): 21.254
Atomization energy at 0 K (kcal/mol): -1065.49773182
Atomization energy at 298.15 K (kcal/mol): -1070.671543525
Atomization enthalpy at 298.15 K (kcal/mol): -1076.004115007
Atomization free energy at 298.15 K (kcal/mol): -996.913508156