Molecule SMILES: FC1=NNC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.22215, 1.45394, 1.00187
Dipole moment mu (Debye): 3.3874
Isotropic polarizability alpha (Bohr^3): 61.43
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1045.8176
Zero-point vibrational energy (Hartree): 0.078696
Internal energy at 0 K (Hartree): -510.117552
Internal energy at 298.15 K (Hartree): -510.11032
Enthalpy at 298.15 K (Hartree): -510.109376
Free energy at 298.15 K (Hartree): -510.149601
Heat capacity at 298.15 K (cal/mol K): 26.874
Atomization energy at 0 K (kcal/mol): -1228.451778976
Atomization energy at 298.15 K (kcal/mol): -1234.578149343
Atomization enthalpy at 298.15 K (kcal/mol): -1241.096085326
Atomization free energy at 298.15 K (kcal/mol): -1144.705055345