Molecule SMILES: N#CC1CC11CCCC1
Rotational constants A, B, C (GHz): 3.16832, 1.1575, 0.98703
Dipole moment mu (Debye): 4.3699
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1253.4695
Zero-point vibrational energy (Hartree): 0.172983
Internal energy at 0 K (Hartree): -366.038254
Internal energy at 298.15 K (Hartree): -366.029922
Enthalpy at 298.15 K (Hartree): -366.028978
Free energy at 298.15 K (Hartree): -366.072109
Heat capacity at 298.15 K (cal/mol K): 31.927
Atomization energy at 0 K (kcal/mol): -1993.730379926
Atomization energy at 298.15 K (kcal/mol): -2006.2780498901
Atomization enthalpy at 298.15 K (kcal/mol): -2017.539953913
Atomization free energy at 298.15 K (kcal/mol): -1858.982234811