Molecule SMILES: O=CC#CC1CC(=O)O1
Rotational constants A, B, C (GHz): 6.44141, 0.62049, 0.61172
Dipole moment mu (Debye): 1.6287
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): -0.0811
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1713.0599
Zero-point vibrational energy (Hartree): 0.087272
Internal energy at 0 K (Hartree): -456.557551
Internal energy at 298.15 K (Hartree): -456.549142
Enthalpy at 298.15 K (Hartree): -456.548198
Free energy at 298.15 K (Hartree): -456.592439
Heat capacity at 298.15 K (cal/mol K): 28.266
Atomization energy at 0 K (kcal/mol): -1432.0320138101
Atomization energy at 298.15 K (kcal/mol): -1438.3102413551
Atomization enthalpy at 298.15 K (kcal/mol): -1445.4211733431
Atomization free energy at 298.15 K (kcal/mol): -1344.2704875971