Molecule SMILES: CC#CC(O)C1CC1O
Rotational constants A, B, C (GHz): 1.9302, 1.27205, 0.87925
Dipole moment mu (Debye): 1.9984
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1376.6959
Zero-point vibrational energy (Hartree): 0.156429
Internal energy at 0 K (Hartree): -422.972895
Internal energy at 298.15 K (Hartree): -422.96253
Enthalpy at 298.15 K (Hartree): -422.961586
Free energy at 298.15 K (Hartree): -423.009211
Heat capacity at 298.15 K (cal/mol K): 36.934
Atomization energy at 0 K (kcal/mol): -1828.3121049271
Atomization energy at 298.15 K (kcal/mol): -1838.6948688411
Atomization enthalpy at 298.15 K (kcal/mol): -1849.3637768591
Atomization free energy at 298.15 K (kcal/mol): -1701.589799922