Molecule SMILES: CC1=COC(=N)C(F)=C1
Rotational constants A, B, C (GHz): 3.01219, 1.3761, 0.95014
Dipole moment mu (Debye): 4.1547
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1165.2683
Zero-point vibrational energy (Hartree): 0.112055
Internal energy at 0 K (Hartree): -461.942969
Internal energy at 298.15 K (Hartree): -461.935147
Enthalpy at 298.15 K (Hartree): -461.934203
Free energy at 298.15 K (Hartree): -461.97538
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1564.7118892611
Atomization energy at 298.15 K (kcal/mol): -1573.135570077
Atomization enthalpy at 298.15 K (kcal/mol): -1581.4324940751
Atomization free energy at 298.15 K (kcal/mol): -1462.060201987