Molecule SMILES: CC1=COC(=N)C=C1F
Rotational constants A, B, C (GHz): 3.09444, 1.3681, 0.95427
Dipole moment mu (Debye): 3.5028
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 1153.7514
Zero-point vibrational energy (Hartree): 0.112118
Internal energy at 0 K (Hartree): -461.949948
Internal energy at 298.15 K (Hartree): -461.94213
Enthalpy at 298.15 K (Hartree): -461.941186
Free energy at 298.15 K (Hartree): -461.982356
Heat capacity at 298.15 K (cal/mol K): 29.446
Atomization energy at 0 K (kcal/mol): -1569.0912745721
Atomization energy at 298.15 K (kcal/mol): -1577.5174654241
Atomization enthalpy at 298.15 K (kcal/mol): -1585.8143894221
Atomization free energy at 298.15 K (kcal/mol): -1466.4377047711