Molecule SMILES: C#CC1CC=CC1C#N
Rotational constants A, B, C (GHz): 2.15711, 1.714, 1.08689
Dipole moment mu (Debye): 4.1136
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1100.5465
Zero-point vibrational energy (Hartree): 0.12439
Internal energy at 0 K (Hartree): -363.600947
Internal energy at 298.15 K (Hartree): -363.592716
Enthalpy at 298.15 K (Hartree): -363.591771
Free energy at 298.15 K (Hartree): -363.634076
Heat capacity at 298.15 K (cal/mol K): 30.737
Atomization energy at 0 K (kcal/mol): -1720.0015414911
Atomization energy at 298.15 K (kcal/mol): -1729.0583788881
Atomization enthalpy at 298.15 K (kcal/mol): -1737.947671382
Atomization free energy at 298.15 K (kcal/mol): -1611.5397483861