Molecule SMILES: NC1=NC(=N)ON=C1F
Rotational constants A, B, C (GHz): 3.22262, 1.48037, 1.01439
Dipole moment mu (Debye): 4.815
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0765
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 1040.0605
Zero-point vibrational energy (Hartree): 0.076578
Internal energy at 0 K (Hartree): -510.069827
Internal energy at 298.15 K (Hartree): -510.062126
Enthalpy at 298.15 K (Hartree): -510.061182
Free energy at 298.15 K (Hartree): -510.102465
Heat capacity at 298.15 K (cal/mol K): 28.162
Atomization energy at 0 K (kcal/mol): -1198.503911951
Atomization energy at 298.15 K (kcal/mol): -1204.335980597
Atomization enthalpy at 298.15 K (kcal/mol): -1210.85391658
Atomization free energy at 298.15 K (kcal/mol): -1115.126791121