Molecule SMILES: C#CC12CC1(CO2)C#N
Rotational constants A, B, C (GHz): 2.33843, 1.54979, 1.14372
Dipole moment mu (Debye): 2.6376
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1064.2142
Zero-point vibrational energy (Hartree): 0.099544
Internal energy at 0 K (Hartree): -399.480696
Internal energy at 298.15 K (Hartree): -399.472785
Enthalpy at 298.15 K (Hartree): -399.471841
Free energy at 298.15 K (Hartree): -399.513242
Heat capacity at 298.15 K (cal/mol K): 29.628
Atomization energy at 0 K (kcal/mol): -1508.2097238831
Atomization energy at 298.15 K (kcal/mol): -1515.6896311631
Atomization enthalpy at 298.15 K (kcal/mol): -1523.393559156
Atomization free energy at 298.15 K (kcal/mol): -1412.4970311311