Molecule SMILES: CN=c1cc(nc[nH]1)F
Rotational constants A, B, C (GHz): 3.98592, 1.12195, 0.88038
Dipole moment mu (Debye): 3.7721
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 1231.4444
Zero-point vibrational energy (Hartree): 0.113489
Internal energy at 0 K (Hartree): -458.132516
Internal energy at 298.15 K (Hartree): -458.124799
Enthalpy at 298.15 K (Hartree): -458.123855
Free energy at 298.15 K (Hartree): -458.16495
Heat capacity at 298.15 K (cal/mol K): 28.64
Atomization energy at 0 K (kcal/mol): -1522.779227845
Atomization energy at 298.15 K (kcal/mol): -1531.268169597
Atomization enthalpy at 298.15 K (kcal/mol): -1539.565093595
Atomization free energy at 298.15 K (kcal/mol): -1419.781783112