Molecule SMILES: CC(O)C1(OC1C)C#C
Rotational constants A, B, C (GHz): 1.91672, 1.4627, 1.13738
Dipole moment mu (Debye): 0.9838
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1205.5222
Zero-point vibrational energy (Hartree): 0.154744
Internal energy at 0 K (Hartree): -422.974918
Internal energy at 298.15 K (Hartree): -422.964579
Enthalpy at 298.15 K (Hartree): -422.963635
Free energy at 298.15 K (Hartree): -423.009989
Heat capacity at 298.15 K (cal/mol K): 37.87
Atomization energy at 0 K (kcal/mol): -1829.5815556341
Atomization energy at 298.15 K (kcal/mol): -1839.9806347821
Atomization enthalpy at 298.15 K (kcal/mol): -1850.6495428
Atomization free energy at 298.15 K (kcal/mol): -1702.0780019241