Molecule SMILES: CN=C1NC(F)=CC=C1
Rotational constants A, B, C (GHz): 2.71431, 1.3799, 0.92013
Dipole moment mu (Debye): 2.0828
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1201.775
Zero-point vibrational energy (Hartree): 0.124657
Internal energy at 0 K (Hartree): -442.071367
Internal energy at 298.15 K (Hartree): -442.063475
Enthalpy at 298.15 K (Hartree): -442.062531
Free energy at 298.15 K (Hartree): -442.103769
Heat capacity at 298.15 K (cal/mol K): 30.073
Atomization energy at 0 K (kcal/mol): -1633.011851348
Atomization energy at 298.15 K (kcal/mol): -1642.280159278
Atomization enthalpy at 298.15 K (kcal/mol): -1651.170079281
Atomization free energy at 298.15 K (kcal/mol): -1523.61695236