Molecule SMILES: CN=C1NC(F)=CN=C1
Rotational constants A, B, C (GHz): 3.6326, 1.16048, 0.88439
Dipole moment mu (Debye): 0.9792
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.1514
Electronic spatial extent r2 (Bohr^2): 1230.5545
Zero-point vibrational energy (Hartree): 0.112872
Internal energy at 0 K (Hartree): -458.11307
Internal energy at 298.15 K (Hartree): -458.105163
Enthalpy at 298.15 K (Hartree): -458.104219
Free energy at 298.15 K (Hartree): -458.145831
Heat capacity at 298.15 K (cal/mol K): 29.098
Atomization energy at 0 K (kcal/mol): -1510.576687831
Atomization energy at 298.15 K (kcal/mol): -1518.946402873
Atomization enthalpy at 298.15 K (kcal/mol): -1527.243326871
Atomization free energy at 298.15 K (kcal/mol): -1407.784438541