Molecule SMILES: CC1CC1C#CCO
Rotational constants A, B, C (GHz): 4.30751, 0.92963, 0.81862
Dipole moment mu (Debye): 1.938
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1413.27
Zero-point vibrational energy (Hartree): 0.152374
Internal energy at 0 K (Hartree): -347.760782
Internal energy at 298.15 K (Hartree): -347.751514
Enthalpy at 298.15 K (Hartree): -347.75057
Free energy at 298.15 K (Hartree): -347.795947
Heat capacity at 298.15 K (cal/mol K): 32.588
Atomization energy at 0 K (kcal/mol): -1735.7331921211
Atomization energy at 298.15 K (kcal/mol): -1745.9157806641
Atomization enthalpy at 298.15 K (kcal/mol): -1755.992320186
Atomization free energy at 298.15 K (kcal/mol): -1617.6717663341