Molecule SMILES: CC#CC1CCC11CN1
Rotational constants A, B, C (GHz): 2.85777, 1.00996, 0.8228
Dipole moment mu (Debye): 1.8065
Isotropic polarizability alpha (Bohr^3): 89.02
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1468.2722
Zero-point vibrational energy (Hartree): 0.170326
Internal energy at 0 K (Hartree): -365.953607
Internal energy at 298.15 K (Hartree): -365.944075
Enthalpy at 298.15 K (Hartree): -365.943131
Free energy at 298.15 K (Hartree): -365.98977
Heat capacity at 298.15 K (cal/mol K): 34.443
Atomization energy at 0 K (kcal/mol): -1940.613625603
Atomization energy at 298.15 K (kcal/mol): -1952.4082847671
Atomization enthalpy at 298.15 K (kcal/mol): -1963.67018879
Atomization free energy at 298.15 K (kcal/mol): -1807.3137712601