Molecule SMILES: FC1=COC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.24337, 1.45868, 1.00616
Dipole moment mu (Debye): 1.7701
Isotropic polarizability alpha (Bohr^3): 57.6
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1025.3851
Zero-point vibrational energy (Hartree): 0.064976
Internal energy at 0 K (Hartree): -533.823149
Internal energy at 298.15 K (Hartree): -533.816177
Enthalpy at 298.15 K (Hartree): -533.815233
Free energy at 298.15 K (Hartree): -533.855146
Heat capacity at 298.15 K (cal/mol K): 25.323
Atomization energy at 0 K (kcal/mol): -1216.857295183
Atomization energy at 298.15 K (kcal/mol): -1222.258892655
Atomization enthalpy at 298.15 K (kcal/mol): -1228.183832633
Atomization free energy at 298.15 K (kcal/mol): -1140.175695383