Molecule SMILES: CC1OC1CC#CCO
Rotational constants A, B, C (GHz): 6.11939, 0.52378, 0.5091
Dipole moment mu (Debye): 2.8713
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 2161.6673
Zero-point vibrational energy (Hartree): 0.156419
Internal energy at 0 K (Hartree): -422.970624
Internal energy at 298.15 K (Hartree): -422.960153
Enthalpy at 298.15 K (Hartree): -422.959209
Free energy at 298.15 K (Hartree): -423.008657
Heat capacity at 298.15 K (cal/mol K): 35.948
Atomization energy at 0 K (kcal/mol): -1826.8870319881
Atomization energy at 298.15 K (kcal/mol): -1837.203279948
Atomization enthalpy at 298.15 K (kcal/mol): -1847.872187966
Atomization free energy at 298.15 K (kcal/mol): -1701.2421599361