Molecule SMILES: CC1=C(F)C=NNC1=N
Rotational constants A, B, C (GHz): 2.29006, 1.84948, 1.02958
Dipole moment mu (Debye): 1.254
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1070.8103
Zero-point vibrational energy (Hartree): 0.113268
Internal energy at 0 K (Hartree): -458.110703
Internal energy at 298.15 K (Hartree): -458.102891
Enthalpy at 298.15 K (Hartree): -458.101947
Free energy at 298.15 K (Hartree): -458.143042
Heat capacity at 298.15 K (cal/mol K): 29.409
Atomization energy at 0 K (kcal/mol): -1509.091374028
Atomization energy at 298.15 K (kcal/mol): -1517.520702425
Atomization enthalpy at 298.15 K (kcal/mol): -1525.817626423
Atomization free energy at 298.15 K (kcal/mol): -1406.03431594