Molecule SMILES: C#CC1(CC1)CC#N
Rotational constants A, B, C (GHz): 2.80116, 1.72804, 1.2592
Dipole moment mu (Debye): 4.076
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 974.0395
Zero-point vibrational energy (Hartree): 0.117444
Internal energy at 0 K (Hartree): -325.494485
Internal energy at 298.15 K (Hartree): -325.486399
Enthalpy at 298.15 K (Hartree): -325.485455
Free energy at 298.15 K (Hartree): -325.527167
Heat capacity at 298.15 K (cal/mol K): 29.655
Atomization energy at 0 K (kcal/mol): -1557.043729281
Atomization energy at 298.15 K (kcal/mol): -1565.3023752301
Atomization enthalpy at 298.15 K (kcal/mol): -1573.599926737
Atomization free energy at 298.15 K (kcal/mol): -1457.4285580581