Molecule SMILES: CC(O)(C=O)C#CCO
Rotational constants A, B, C (GHz): 2.76835, 0.76431, 0.71905
Dipole moment mu (Debye): 1.7982
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1634.047
Zero-point vibrational energy (Hartree): 0.130793
Internal energy at 0 K (Hartree): -458.927278
Internal energy at 298.15 K (Hartree): -458.916305
Enthalpy at 298.15 K (Hartree): -458.915361
Free energy at 298.15 K (Hartree): -458.964999
Heat capacity at 298.15 K (cal/mol K): 37.138
Atomization energy at 0 K (kcal/mol): -1663.3537940251
Atomization energy at 298.15 K (kcal/mol): -1671.5772994701
Atomization enthalpy at 298.15 K (kcal/mol): -1681.0602154781
Atomization free energy at 298.15 K (kcal/mol): -1550.628077265