Molecule SMILES: C#CC(CC1CC1)C#N
Rotational constants A, B, C (GHz): 2.55795, 1.00166, 0.78717
Dipole moment mu (Debye): 3.7381
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1459.85
Zero-point vibrational energy (Hartree): 0.146143
Internal energy at 0 K (Hartree): -364.775422
Internal energy at 298.15 K (Hartree): -364.766014
Enthalpy at 298.15 K (Hartree): -364.76507
Free energy at 298.15 K (Hartree): -364.810411
Heat capacity at 298.15 K (cal/mol K): 34.166
Atomization energy at 0 K (kcal/mol): -1829.1435543521
Atomization energy at 298.15 K (kcal/mol): -1839.2389191441
Atomization enthalpy at 298.15 K (kcal/mol): -1849.314831157
Atomization free energy at 298.15 K (kcal/mol): -1708.4779662151