Molecule SMILES: FC1=NOC(=O)C(=N)O1
Rotational constants A, B, C (GHz): 3.17678, 1.51152, 1.0242
Dipole moment mu (Debye): 3.6469
Isotropic polarizability alpha (Bohr^3): 52.91
HOMO energy (Hartree): -0.2967
LUMO energy (Hartree): -0.0909
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 996.1771
Zero-point vibrational energy (Hartree): 0.052228
Internal energy at 0 K (Hartree): -549.82174
Internal energy at 298.15 K (Hartree): -549.814766
Enthalpy at 298.15 K (Hartree): -549.813822
Free energy at 298.15 K (Hartree): -549.854092
Heat capacity at 298.15 K (cal/mol K): 24.741
Atomization energy at 0 K (kcal/mol): -1067.368963658
Atomization energy at 298.15 K (kcal/mol): -1071.880125859
Atomization enthalpy at 298.15 K (kcal/mol): -1077.212069832
Atomization free energy at 298.15 K (kcal/mol): -997.28750352