Molecule SMILES: CC(O)(C#C)C#CC=O
Rotational constants A, B, C (GHz): 2.89624, 0.80209, 0.73414
Dipole moment mu (Debye): 3.0199
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1554.6707
Zero-point vibrational energy (Hartree): 0.107411
Internal energy at 0 K (Hartree): -420.556731
Internal energy at 298.15 K (Hartree): -420.546486
Enthalpy at 298.15 K (Hartree): -420.545542
Free energy at 298.15 K (Hartree): -420.593076
Heat capacity at 298.15 K (cal/mol K): 35.369
Atomization energy at 0 K (kcal/mol): -1567.8506892791
Atomization energy at 298.15 K (kcal/mol): -1574.7545432971
Atomization enthalpy at 298.15 K (kcal/mol): -1583.051467295
Atomization free energy at 298.15 K (kcal/mol): -1467.8885055791