Molecule SMILES: CC(O)C#CCO
Rotational constants A, B, C (GHz): 6.77332, 1.0256, 0.94819
Dipole moment mu (Debye): 1.5467
Isotropic polarizability alpha (Bohr^3): 62.29
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1202.0457
Zero-point vibrational energy (Hartree): 0.122717
Internal energy at 0 K (Hartree): -345.613895
Internal energy at 298.15 K (Hartree): -345.605137
Enthalpy at 298.15 K (Hartree): -345.604193
Free energy at 298.15 K (Hartree): -345.648135
Heat capacity at 298.15 K (cal/mol K): 29.684
Atomization energy at 0 K (kcal/mol): -1411.0750957371
Atomization energy at 298.15 K (kcal/mol): -1418.91080062
Atomization enthalpy at 298.15 K (kcal/mol): -1427.208979636
Atomization free energy at 298.15 K (kcal/mol): -1314.67528063