Molecule SMILES: OC1=NC(=N)N=C(F)O1
Rotational constants A, B, C (GHz): 2.06315, 1.99804, 1.01504
Dipole moment mu (Debye): 4.8478
Isotropic polarizability alpha (Bohr^3): 56.9
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1021.7068
Zero-point vibrational energy (Hartree): 0.066229
Internal energy at 0 K (Hartree): -530.003466
Internal energy at 298.15 K (Hartree): -529.99661
Enthalpy at 298.15 K (Hartree): -529.995666
Free energy at 298.15 K (Hartree): -530.035238
Heat capacity at 298.15 K (cal/mol K): 25.202
Atomization energy at 0 K (kcal/mol): -1169.132725697
Atomization energy at 298.15 K (kcal/mol): -1174.606486704
Atomization enthalpy at 298.15 K (kcal/mol): -1180.531426682
Atomization free energy at 298.15 K (kcal/mol): -1091.949746206