Molecule SMILES: C#Cc1ncnc(n1)F
Rotational constants A, B, C (GHz): 3.77114, 1.27917, 0.95517
Dipole moment mu (Debye): 1.7936
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2922
LUMO energy (Hartree): -0.0866
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1087.2133
Zero-point vibrational energy (Hartree): 0.066199
Internal energy at 0 K (Hartree): -455.710291
Internal energy at 298.15 K (Hartree): -455.703487
Enthalpy at 298.15 K (Hartree): -455.702543
Free energy at 298.15 K (Hartree): -455.741902
Heat capacity at 298.15 K (cal/mol K): 24.798
Atomization energy at 0 K (kcal/mol): -1258.514480148
Atomization energy at 298.15 K (kcal/mol): -1264.022126641
Atomization enthalpy at 298.15 K (kcal/mol): -1269.947066619
Atomization free energy at 298.15 K (kcal/mol): -1181.742519052