Molecule SMILES: CC(C)(C#C)O
Rotational constants A, B, C (GHz): 4.76694, 2.76751, 2.71134
Dipole moment mu (Debye): 1.7721
Isotropic polarizability alpha (Bohr^3): 54.93
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 587.1297
Zero-point vibrational energy (Hartree): 0.116168
Internal energy at 0 K (Hartree): -270.399081
Internal energy at 298.15 K (Hartree): -270.391629
Enthalpy at 298.15 K (Hartree): -270.390685
Free energy at 298.15 K (Hartree): -270.429359
Heat capacity at 298.15 K (cal/mol K): 27.393
Atomization energy at 0 K (kcal/mol): -1316.801281122
Atomization energy at 298.15 K (kcal/mol): -1324.5679600151
Atomization enthalpy at 298.15 K (kcal/mol): -1332.273770535
Atomization free energy at 298.15 K (kcal/mol): -1227.298417434