Molecule SMILES: CN=C1ON=CC=C1F
Rotational constants A, B, C (GHz): 2.44391, 1.6721, 0.99897
Dipole moment mu (Debye): 2.3441
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1101.4661
Zero-point vibrational energy (Hartree): 0.099322
Internal energy at 0 K (Hartree): -477.941015
Internal energy at 298.15 K (Hartree): -477.933073
Enthalpy at 298.15 K (Hartree): -477.932129
Free energy at 298.15 K (Hartree): -477.974153
Heat capacity at 298.15 K (cal/mol K): 28.4
Atomization energy at 0 K (kcal/mol): -1414.881565331
Atomization energy at 298.15 K (kcal/mol): -1422.340764814
Atomization enthalpy at 298.15 K (kcal/mol): -1430.044692807
Atomization free energy at 298.15 K (kcal/mol): -1319.063451067