Molecule SMILES: FC1=COC(=N)C(=N)O1
Rotational constants A, B, C (GHz): 3.10208, 1.48265, 1.00318
Dipole moment mu (Debye): 2.9402
Isotropic polarizability alpha (Bohr^3): 61.51
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1043.6303
Zero-point vibrational energy (Hartree): 0.07663
Internal energy at 0 K (Hartree): -513.902116
Internal energy at 298.15 K (Hartree): -513.894839
Enthalpy at 298.15 K (Hartree): -513.893895
Free energy at 298.15 K (Hartree): -513.9349
Heat capacity at 298.15 K (cal/mol K): 26.617
Atomization energy at 0 K (kcal/mol): -1254.138859891
Atomization energy at 298.15 K (kcal/mol): -1260.2376198621
Atomization enthalpy at 298.15 K (kcal/mol): -1266.755555845
Atomization free energy at 298.15 K (kcal/mol): -1171.213545541