Molecule SMILES: FC1=NNC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 3.16909, 1.4389, 0.98959
Dipole moment mu (Debye): 4.1085
Isotropic polarizability alpha (Bohr^3): 61.28
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1048.1708
Zero-point vibrational energy (Hartree): 0.078644
Internal energy at 0 K (Hartree): -510.110103
Internal energy at 298.15 K (Hartree): -510.102933
Enthalpy at 298.15 K (Hartree): -510.101989
Free energy at 298.15 K (Hartree): -510.142081
Heat capacity at 298.15 K (cal/mol K): 26.75
Atomization energy at 0 K (kcal/mol): -1223.777464435
Atomization energy at 298.15 K (kcal/mol): -1229.94274036
Atomization enthalpy at 298.15 K (kcal/mol): -1236.460676343
Atomization free energy at 298.15 K (kcal/mol): -1139.986187665