Molecule SMILES: OC1C(CC11CN1)C#C
Rotational constants A, B, C (GHz): 3.35537, 1.11092, 0.93075
Dipole moment mu (Debye): 1.753
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1265.3203
Zero-point vibrational energy (Hartree): 0.146398
Internal energy at 0 K (Hartree): -401.870983
Internal energy at 298.15 K (Hartree): -401.862132
Enthalpy at 298.15 K (Hartree): -401.861188
Free energy at 298.15 K (Hartree): -401.904428
Heat capacity at 298.15 K (cal/mol K): 33.834
Atomization energy at 0 K (kcal/mol): -1752.4330891381
Atomization energy at 298.15 K (kcal/mol): -1762.877348934
Atomization enthalpy at 298.15 K (kcal/mol): -1772.953260947
Atomization free energy at 298.15 K (kcal/mol): -1630.542603433