Molecule SMILES: C#CC1CCCC2CN12
Rotational constants A, B, C (GHz): 2.99029, 1.38674, 1.06287
Dipole moment mu (Debye): 1.7024
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1166.9674
Zero-point vibrational energy (Hartree): 0.172284
Internal energy at 0 K (Hartree): -365.958898
Internal energy at 298.15 K (Hartree): -365.950709
Enthalpy at 298.15 K (Hartree): -365.949765
Free energy at 298.15 K (Hartree): -365.991469
Heat capacity at 298.15 K (cal/mol K): 32.573
Atomization energy at 0 K (kcal/mol): -1943.933775722
Atomization energy at 298.15 K (kcal/mol): -1956.5711794731
Atomization enthalpy at 298.15 K (kcal/mol): -1967.833083496
Atomization free energy at 298.15 K (kcal/mol): -1808.3799090511