Molecule SMILES: CN=C1ON=CC(F)=C1
Rotational constants A, B, C (GHz): 3.87671, 1.13883, 0.88508
Dipole moment mu (Debye): 1.5926
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0772
HOMO-LUMO gap (Hartree): 0.1594
Electronic spatial extent r2 (Bohr^2): 1213.8754
Zero-point vibrational energy (Hartree): 0.09903
Internal energy at 0 K (Hartree): -477.941798
Internal energy at 298.15 K (Hartree): -477.933826
Enthalpy at 298.15 K (Hartree): -477.932882
Free energy at 298.15 K (Hartree): -477.974982
Heat capacity at 298.15 K (cal/mol K): 28.6
Atomization energy at 0 K (kcal/mol): -1415.372904878
Atomization energy at 298.15 K (kcal/mol): -1422.8132790911
Atomization enthalpy at 298.15 K (kcal/mol): -1430.517207084
Atomization free energy at 298.15 K (kcal/mol): -1319.583656028