Molecule SMILES: CC1(CCC1)C#CCO
Rotational constants A, B, C (GHz): 3.35995, 0.74035, 0.67742
Dipole moment mu (Debye): 1.1567
Isotropic polarizability alpha (Bohr^3): 89.45
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1749.6481
Zero-point vibrational energy (Hartree): 0.180826
Internal energy at 0 K (Hartree): -387.046497
Internal energy at 298.15 K (Hartree): -387.036188
Enthalpy at 298.15 K (Hartree): -387.035244
Free energy at 298.15 K (Hartree): -387.083565
Heat capacity at 298.15 K (cal/mol K): 37.028
Atomization energy at 0 K (kcal/mol): -2010.8312551941
Atomization energy at 298.15 K (kcal/mol): -2023.0268926091
Atomization enthalpy at 298.15 K (kcal/mol): -2034.881792637
Atomization free energy at 298.15 K (kcal/mol): -1871.4658988571