Molecule SMILES: CC(CCC1CO1)C#C
Rotational constants A, B, C (GHz): 4.01773, 0.65909, 0.61334
Dipole moment mu (Debye): 1.9606
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1843.8787
Zero-point vibrational energy (Hartree): 0.179707
Internal energy at 0 K (Hartree): -387.037958
Internal energy at 298.15 K (Hartree): -387.027642
Enthalpy at 298.15 K (Hartree): -387.026698
Free energy at 298.15 K (Hartree): -387.07437
Heat capacity at 298.15 K (cal/mol K): 37.171
Atomization energy at 0 K (kcal/mol): -2005.4729558431
Atomization energy at 298.15 K (kcal/mol): -2017.6642006951
Atomization enthalpy at 298.15 K (kcal/mol): -2029.519100723
Atomization free energy at 298.15 K (kcal/mol): -1865.6959536021