Molecule SMILES: CCC1C(O)C1C#CC
Rotational constants A, B, C (GHz): 2.47264, 0.92745, 0.83962
Dipole moment mu (Debye): 1.5746
Isotropic polarizability alpha (Bohr^3): 89
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1543.624
Zero-point vibrational energy (Hartree): 0.179756
Internal energy at 0 K (Hartree): -387.057544
Internal energy at 298.15 K (Hartree): -387.046611
Enthalpy at 298.15 K (Hartree): -387.045666
Free energy at 298.15 K (Hartree): -387.094848
Heat capacity at 298.15 K (cal/mol K): 38.313
Atomization energy at 0 K (kcal/mol): -2017.7633471171
Atomization energy at 298.15 K (kcal/mol): -2029.567418916
Atomization enthalpy at 298.15 K (kcal/mol): -2041.421691435
Atomization free energy at 298.15 K (kcal/mol): -1878.5460829041