Molecule SMILES: CC#CC(O)CC1CO1
Rotational constants A, B, C (GHz): 3.97839, 0.65989, 0.60387
Dipole moment mu (Debye): 3.2727
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1867.8177
Zero-point vibrational energy (Hartree): 0.156145
Internal energy at 0 K (Hartree): -422.9733
Internal energy at 298.15 K (Hartree): -422.962753
Enthalpy at 298.15 K (Hartree): -422.961809
Free energy at 298.15 K (Hartree): -423.011449
Heat capacity at 298.15 K (cal/mol K): 36.069
Atomization energy at 0 K (kcal/mol): -1828.5662460721
Atomization energy at 298.15 K (kcal/mol): -1838.8348033481
Atomization enthalpy at 298.15 K (kcal/mol): -1849.5037113661
Atomization free energy at 298.15 K (kcal/mol): -1702.9941650641