Molecule SMILES: CC1=NC(=N)ON=C1F
Rotational constants A, B, C (GHz): 3.09374, 1.47017, 1.00274
Dipole moment mu (Debye): 2.9536
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0992
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 1076.4598
Zero-point vibrational energy (Hartree): 0.087211
Internal energy at 0 K (Hartree): -494.004046
Internal energy at 298.15 K (Hartree): -493.996293
Enthalpy at 298.15 K (Hartree): -493.995348
Free energy at 298.15 K (Hartree): -494.037216
Heat capacity at 298.15 K (cal/mol K): 28.04
Atomization energy at 0 K (kcal/mol): -1305.829913766
Atomization energy at 298.15 K (kcal/mol): -1312.518532197
Atomization enthalpy at 298.15 K (kcal/mol): -1319.628836676
Atomization free energy at 298.15 K (kcal/mol): -1216.409253757