Molecule SMILES: C#CC12C3C4CC(C14)N23
Rotational constants A, B, C (GHz): 5.20008, 1.30513, 1.29266
Dipole moment mu (Debye): 2.006
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1000.6569
Zero-point vibrational energy (Hartree): 0.125106
Internal energy at 0 K (Hartree): -363.490285
Internal energy at 298.15 K (Hartree): -363.483703
Enthalpy at 298.15 K (Hartree): -363.482759
Free energy at 298.15 K (Hartree): -363.521014
Heat capacity at 298.15 K (cal/mol K): 27.268
Atomization energy at 0 K (kcal/mol): -1650.560140533
Atomization energy at 298.15 K (kcal/mol): -1660.6517402711
Atomization enthalpy at 298.15 K (kcal/mol): -1669.541660274
Atomization free energy at 298.15 K (kcal/mol): -1540.5923258281