Molecule SMILES: OC1=NC(=N)OC(F)=N1
Rotational constants A, B, C (GHz): 2.11523, 1.56895, 0.90461
Dipole moment mu (Debye): 0.9592
Isotropic polarizability alpha (Bohr^3): 60.24
HOMO energy (Hartree): -0.2814
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1127.2612
Zero-point vibrational energy (Hartree): 0.063326
Internal energy at 0 K (Hartree): -530.023012
Internal energy at 298.15 K (Hartree): -530.014741
Enthalpy at 298.15 K (Hartree): -530.013797
Free energy at 298.15 K (Hartree): -530.057272
Heat capacity at 298.15 K (cal/mol K): 28.362
Atomization energy at 0 K (kcal/mol): -1181.398016611
Atomization energy at 298.15 K (kcal/mol): -1185.983852383
Atomization enthalpy at 298.15 K (kcal/mol): -1191.908792361
Atomization free energy at 298.15 K (kcal/mol): -1105.776279512