Molecule SMILES: NC1=CC(=N)NN=C1F
Rotational constants A, B, C (GHz): 3.19736, 1.39499, 0.97182
Dipole moment mu (Debye): 2.4583
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.159
Electronic spatial extent r2 (Bohr^2): 1106.5002
Zero-point vibrational energy (Hartree): 0.102209
Internal energy at 0 K (Hartree): -474.164182
Internal energy at 298.15 K (Hartree): -474.156543
Enthalpy at 298.15 K (Hartree): -474.155599
Free energy at 298.15 K (Hartree): -474.196117
Heat capacity at 298.15 K (cal/mol K): 29.73
Atomization energy at 0 K (kcal/mol): -1394.045756495
Atomization energy at 298.15 K (kcal/mol): -1401.694463696
Atomization enthalpy at 298.15 K (kcal/mol): -1409.398391689
Atomization free energy at 298.15 K (kcal/mol): -1297.112558738