Molecule SMILES: CN=c1cnocc1F
Rotational constants A, B, C (GHz): 2.5099, 1.53736, 0.95901
Dipole moment mu (Debye): 0.7184
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1136.9444
Zero-point vibrational energy (Hartree): 0.09936
Internal energy at 0 K (Hartree): -477.92528
Internal energy at 298.15 K (Hartree): -477.917301
Enthalpy at 298.15 K (Hartree): -477.916356
Free energy at 298.15 K (Hartree): -477.959131
Heat capacity at 298.15 K (cal/mol K): 28.411
Atomization energy at 0 K (kcal/mol): -1405.007711216
Atomization energy at 298.15 K (kcal/mol): -1412.443692866
Atomization enthalpy at 298.15 K (kcal/mol): -1420.14699335
Atomization free energy at 298.15 K (kcal/mol): -1309.637010869