Molecule SMILES: C#Cc1cncc(n1)F
Rotational constants A, B, C (GHz): 3.51029, 1.26029, 0.92735
Dipole moment mu (Debye): 1.342
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1128.8437
Zero-point vibrational energy (Hartree): 0.077504
Internal energy at 0 K (Hartree): -439.648072
Internal energy at 298.15 K (Hartree): -439.64111
Enthalpy at 298.15 K (Hartree): -439.640166
Free energy at 298.15 K (Hartree): -439.67971
Heat capacity at 298.15 K (cal/mol K): 26.12
Atomization energy at 0 K (kcal/mol): -1368.075669021
Atomization energy at 298.15 K (kcal/mol): -1374.3733493451
Atomization enthalpy at 298.15 K (kcal/mol): -1380.891285328
Atomization free energy at 298.15 K (kcal/mol): -1284.943276701