Molecule SMILES: OC1(CCC11CN1)C#C
Rotational constants A, B, C (GHz): 2.25684, 1.49947, 1.39333
Dipole moment mu (Debye): 1.9596
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1059.3566
Zero-point vibrational energy (Hartree): 0.145785
Internal energy at 0 K (Hartree): -401.870114
Internal energy at 298.15 K (Hartree): -401.861154
Enthalpy at 298.15 K (Hartree): -401.86021
Free energy at 298.15 K (Hartree): -401.903568
Heat capacity at 298.15 K (cal/mol K): 34.289
Atomization energy at 0 K (kcal/mol): -1751.8877838171
Atomization energy at 298.15 K (kcal/mol): -1762.2636451321
Atomization enthalpy at 298.15 K (kcal/mol): -1772.339557145
Atomization free energy at 298.15 K (kcal/mol): -1630.002945693