Molecule SMILES: CC(O)C#CC1(O)CC1
Rotational constants A, B, C (GHz): 3.55995, 0.70412, 0.65133
Dipole moment mu (Debye): 1.524
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1776.0555
Zero-point vibrational energy (Hartree): 0.15604
Internal energy at 0 K (Hartree): -422.976665
Internal energy at 298.15 K (Hartree): -422.966307
Enthalpy at 298.15 K (Hartree): -422.965363
Free energy at 298.15 K (Hartree): -423.013865
Heat capacity at 298.15 K (cal/mol K): 37.412
Atomization energy at 0 K (kcal/mol): -1830.6778138571
Atomization energy at 298.15 K (kcal/mol): -1841.0649703341
Atomization enthalpy at 298.15 K (kcal/mol): -1851.733878352
Atomization free energy at 298.15 K (kcal/mol): -1704.5102268081