Molecule SMILES: C1CCC(C1)C#CCO
Rotational constants A, B, C (GHz): 5.39037, 0.5947, 0.56474
Dipole moment mu (Debye): 1.3145
Isotropic polarizability alpha (Bohr^3): 89.08
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1999.4642
Zero-point vibrational energy (Hartree): 0.182796
Internal energy at 0 K (Hartree): -387.071122
Internal energy at 298.15 K (Hartree): -387.06102
Enthalpy at 298.15 K (Hartree): -387.060075
Free energy at 298.15 K (Hartree): -387.110043
Heat capacity at 298.15 K (cal/mol K): 35.093
Atomization energy at 0 K (kcal/mol): -2026.2836643191
Atomization energy at 298.15 K (kcal/mol): -2038.609196097
Atomization enthalpy at 298.15 K (kcal/mol): -2050.463468616
Atomization free energy at 298.15 K (kcal/mol): -1888.0810821591