Molecule SMILES: CCC1(O)CCC1C#C
Rotational constants A, B, C (GHz): 2.16589, 1.29466, 1.08146
Dipole moment mu (Debye): 1.7879
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1260.9637
Zero-point vibrational energy (Hartree): 0.179837
Internal energy at 0 K (Hartree): -387.053308
Internal energy at 298.15 K (Hartree): -387.043262
Enthalpy at 298.15 K (Hartree): -387.042317
Free energy at 298.15 K (Hartree): -387.08785
Heat capacity at 298.15 K (cal/mol K): 38.041
Atomization energy at 0 K (kcal/mol): -2015.1052189931
Atomization energy at 298.15 K (kcal/mol): -2027.4658912751
Atomization enthalpy at 298.15 K (kcal/mol): -2039.320163794
Atomization free energy at 298.15 K (kcal/mol): -1874.154774922