Molecule SMILES: C#CC12CC3C(CN13)C2
Rotational constants A, B, C (GHz): 3.4407, 1.50253, 1.40604
Dipole moment mu (Debye): 1.7843
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 986.349
Zero-point vibrational energy (Hartree): 0.149447
Internal energy at 0 K (Hartree): -364.725887
Internal energy at 298.15 K (Hartree): -364.718988
Enthalpy at 298.15 K (Hartree): -364.718043
Free energy at 298.15 K (Hartree): -364.756844
Heat capacity at 298.15 K (cal/mol K): 29.033
Atomization energy at 0 K (kcal/mol): -1798.0598960371
Atomization energy at 298.15 K (kcal/mol): -1809.7296809101
Atomization enthalpy at 298.15 K (kcal/mol): -1819.804965414
Atomization free energy at 298.15 K (kcal/mol): -1674.8641916121