Molecule SMILES: C#CC12CC(C1)C2C#N
Rotational constants A, B, C (GHz): 2.29223, 1.5973, 1.11583
Dipole moment mu (Debye): 4.0035
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1093.9853
Zero-point vibrational energy (Hartree): 0.124587
Internal energy at 0 K (Hartree): -363.54443
Internal energy at 298.15 K (Hartree): -363.53672
Enthalpy at 298.15 K (Hartree): -363.535776
Free energy at 298.15 K (Hartree): -363.576667
Heat capacity at 298.15 K (cal/mol K): 29.951
Atomization energy at 0 K (kcal/mol): -1684.536615338
Atomization energy at 298.15 K (kcal/mol): -1693.9203849241
Atomization enthalpy at 298.15 K (kcal/mol): -1702.810304927
Atomization free energy at 298.15 K (kcal/mol): -1575.5150842051