Molecule SMILES: CC1CC(C#C)C1C#N
Rotational constants A, B, C (GHz): 2.43004, 1.38895, 1.01193
Dipole moment mu (Debye): 4.0088
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1205.291
Zero-point vibrational energy (Hartree): 0.146475
Internal energy at 0 K (Hartree): -364.788312
Internal energy at 298.15 K (Hartree): -364.779173
Enthalpy at 298.15 K (Hartree): -364.778229
Free energy at 298.15 K (Hartree): -364.82227
Heat capacity at 298.15 K (cal/mol K): 33.877
Atomization energy at 0 K (kcal/mol): -1837.2321453621
Atomization energy at 298.15 K (kcal/mol): -1847.4963100751
Atomization enthalpy at 298.15 K (kcal/mol): -1857.572222088
Atomization free energy at 298.15 K (kcal/mol): -1715.9195954461