Molecule SMILES: C#CC1CCC2CN12
Rotational constants A, B, C (GHz): 4.21177, 1.7309, 1.41814
Dipole moment mu (Debye): 1.7662
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 900.5973
Zero-point vibrational energy (Hartree): 0.143344
Internal energy at 0 K (Hartree): -326.67385
Internal energy at 298.15 K (Hartree): -326.66677
Enthalpy at 298.15 K (Hartree): -326.665826
Free energy at 298.15 K (Hartree): -326.704933
Heat capacity at 298.15 K (cal/mol K): 27.916
Atomization energy at 0 K (kcal/mol): -1669.2542611521
Atomization energy at 298.15 K (kcal/mol): -1679.9212866431
Atomization enthalpy at 298.15 K (kcal/mol): -1689.40483016
Atomization free energy at 298.15 K (kcal/mol): -1555.264741266