Molecule SMILES: N#CC12C3C4C3C1C24
Rotational constants A, B, C (GHz): 6.02015, 1.73684, 1.66957
Dipole moment mu (Debye): 4.5729
Isotropic polarizability alpha (Bohr^3): 66.39
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 766.8972
Zero-point vibrational energy (Hartree): 0.09628
Internal energy at 0 K (Hartree): -324.227813
Internal energy at 298.15 K (Hartree): -324.222057
Enthalpy at 298.15 K (Hartree): -324.221113
Free energy at 298.15 K (Hartree): -324.257568
Heat capacity at 298.15 K (cal/mol K): 22.795
Atomization energy at 0 K (kcal/mol): -1390.047269147
Atomization energy at 298.15 K (kcal/mol): -1397.990905578
Atomization enthalpy at 298.15 K (kcal/mol): -1405.102465075
Atomization free energy at 298.15 K (kcal/mol): -1301.966340853