Molecule SMILES: FC1=NOC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.27308, 1.50178, 1.02944
Dipole moment mu (Debye): 1.998
Isotropic polarizability alpha (Bohr^3): 53.87
HOMO energy (Hartree): -0.313
LUMO energy (Hartree): -0.0977
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 994.1915
Zero-point vibrational energy (Hartree): 0.052385
Internal energy at 0 K (Hartree): -549.833707
Internal energy at 298.15 K (Hartree): -549.826798
Enthalpy at 298.15 K (Hartree): -549.825854
Free energy at 298.15 K (Hartree): -549.865817
Heat capacity at 298.15 K (cal/mol K): 24.64
Atomization energy at 0 K (kcal/mol): -1074.8783638611
Atomization energy at 298.15 K (kcal/mol): -1079.4303141471
Atomization enthalpy at 298.15 K (kcal/mol): -1084.7622581201
Atomization free energy at 298.15 K (kcal/mol): -1004.645046545