Molecule SMILES: C#CC1(CN2CC12)C#C
Rotational constants A, B, C (GHz): 2.22983, 1.72572, 1.16672
Dipole moment mu (Debye): 1.073
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1068.1801
Zero-point vibrational energy (Hartree): 0.122166
Internal energy at 0 K (Hartree): -363.483863
Internal energy at 298.15 K (Hartree): -363.475537
Enthalpy at 298.15 K (Hartree): -363.474593
Free energy at 298.15 K (Hartree): -363.516492
Heat capacity at 298.15 K (cal/mol K): 32.23
Atomization energy at 0 K (kcal/mol): -1646.530277735
Atomization energy at 298.15 K (kcal/mol): -1655.527501777
Atomization enthalpy at 298.15 K (kcal/mol): -1664.41742178
Atomization free energy at 298.15 K (kcal/mol): -1537.7547301301