Molecule SMILES: CN=C1NC=CC(F)=N1
Rotational constants A, B, C (GHz): 2.85968, 1.36377, 0.92869
Dipole moment mu (Debye): 4.0071
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1182.2735
Zero-point vibrational energy (Hartree): 0.11344
Internal energy at 0 K (Hartree): -458.13742
Internal energy at 298.15 K (Hartree): -458.129512
Enthalpy at 298.15 K (Hartree): -458.128568
Free energy at 298.15 K (Hartree): -458.170483
Heat capacity at 298.15 K (cal/mol K): 28.853
Atomization energy at 0 K (kcal/mol): -1525.8565319811
Atomization energy at 298.15 K (kcal/mol): -1534.225619514
Atomization enthalpy at 298.15 K (kcal/mol): -1542.522543512
Atomization free energy at 298.15 K (kcal/mol): -1423.253790409