Molecule SMILES: CC1(CC(C1)C#N)C#C
Rotational constants A, B, C (GHz): 3.26669, 0.99713, 0.87483
Dipole moment mu (Debye): 4.0626
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1344.1816
Zero-point vibrational energy (Hartree): 0.146281
Internal energy at 0 K (Hartree): -364.789595
Internal energy at 298.15 K (Hartree): -364.780494
Enthalpy at 298.15 K (Hartree): -364.77955
Free energy at 298.15 K (Hartree): -364.823415
Heat capacity at 298.15 K (cal/mol K): 34.269
Atomization energy at 0 K (kcal/mol): -1838.0372394091
Atomization energy at 298.15 K (kcal/mol): -1848.3252494641
Atomization enthalpy at 298.15 K (kcal/mol): -1858.401161477
Atomization free energy at 298.15 K (kcal/mol): -1716.6380932511