Molecule SMILES: C#CC1(CC2CC12)C#N
Rotational constants A, B, C (GHz): 2.20129, 1.72471, 1.17869
Dipole moment mu (Debye): 4.0487
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1062.2618
Zero-point vibrational energy (Hartree): 0.123534
Internal energy at 0 K (Hartree): -363.555599
Internal energy at 298.15 K (Hartree): -363.547486
Enthalpy at 298.15 K (Hartree): -363.546542
Free energy at 298.15 K (Hartree): -363.588148
Heat capacity at 298.15 K (cal/mol K): 31.064
Atomization energy at 0 K (kcal/mol): -1691.545263359
Atomization energy at 298.15 K (kcal/mol): -1700.6761468181
Atomization enthalpy at 298.15 K (kcal/mol): -1709.566066821
Atomization free energy at 298.15 K (kcal/mol): -1582.7195150341