Molecule SMILES: C#CCC12CCCC1N2
Rotational constants A, B, C (GHz): 3.73815, 1.08608, 0.96832
Dipole moment mu (Debye): 2.0053
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1275.4189
Zero-point vibrational energy (Hartree): 0.171924
Internal energy at 0 K (Hartree): -365.974105
Internal energy at 298.15 K (Hartree): -365.965634
Enthalpy at 298.15 K (Hartree): -365.96469
Free energy at 298.15 K (Hartree): -366.007291
Heat capacity at 298.15 K (cal/mol K): 33.151
Atomization energy at 0 K (kcal/mol): -1953.4763050851
Atomization energy at 298.15 K (kcal/mol): -1965.9367512981
Atomization enthalpy at 298.15 K (kcal/mol): -1977.198655321
Atomization free energy at 298.15 K (kcal/mol): -1818.3083564491