Molecule SMILES: CCC#CC1OCC1=O
Rotational constants A, B, C (GHz): 3.92308, 0.70855, 0.64109
Dipole moment mu (Debye): 1.2735
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1766.9761
Zero-point vibrational energy (Hartree): 0.133191
Internal energy at 0 K (Hartree): -421.792253
Internal energy at 298.15 K (Hartree): -421.782718
Enthalpy at 298.15 K (Hartree): -421.781774
Free energy at 298.15 K (Hartree): -421.829102
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1715.3002440631
Atomization energy at 298.15 K (kcal/mol): -1724.4267349591
Atomization enthalpy at 298.15 K (kcal/mol): -1733.909650967
Atomization free energy at 298.15 K (kcal/mol): -1602.283363127