Molecule SMILES: O=CC#CC1(CO1)C=O
Rotational constants A, B, C (GHz): 2.99186, 0.86274, 0.70189
Dipole moment mu (Debye): 3.4784
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.0801
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1502.8467
Zero-point vibrational energy (Hartree): 0.085185
Internal energy at 0 K (Hartree): -456.512327
Internal energy at 298.15 K (Hartree): -456.503339
Enthalpy at 298.15 K (Hartree): -456.502395
Free energy at 298.15 K (Hartree): -456.547719
Heat capacity at 298.15 K (cal/mol K): 29.813
Atomization energy at 0 K (kcal/mol): -1403.6535467941
Atomization energy at 298.15 K (kcal/mol): -1409.568446628
Atomization enthalpy at 298.15 K (kcal/mol): -1416.679378616
Atomization free energy at 298.15 K (kcal/mol): -1316.208285117