Molecule SMILES: CN=C1N=COC=C1F
Rotational constants A, B, C (GHz): 2.55453, 1.58551, 0.98423
Dipole moment mu (Debye): 2.7915
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1114.1848
Zero-point vibrational energy (Hartree): 0.100573
Internal energy at 0 K (Hartree): -477.980934
Internal energy at 298.15 K (Hartree): -477.973194
Enthalpy at 298.15 K (Hartree): -477.97225
Free energy at 298.15 K (Hartree): -478.013702
Heat capacity at 298.15 K (cal/mol K): 27.942
Atomization energy at 0 K (kcal/mol): -1439.931097102
Atomization energy at 298.15 K (kcal/mol): -1447.517053403
Atomization enthalpy at 298.15 K (kcal/mol): -1455.220981396
Atomization free energy at 298.15 K (kcal/mol): -1343.880804508