Molecule SMILES: CC(O)C#CC#C
Rotational constants A, B, C (GHz): 8.33321, 1.09348, 1.00226
Dipole moment mu (Debye): 1.3096
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1109.9975
Zero-point vibrational energy (Hartree): 0.098957
Internal energy at 0 K (Hartree): -307.260972
Internal energy at 298.15 K (Hartree): -307.252965
Enthalpy at 298.15 K (Hartree): -307.252021
Free energy at 298.15 K (Hartree): -307.293052
Heat capacity at 298.15 K (cal/mol K): 28.381
Atomization energy at 0 K (kcal/mol): -1326.631209607
Atomization energy at 298.15 K (kcal/mol): -1333.16169577
Atomization enthalpy at 298.15 K (kcal/mol): -1340.273882776
Atomization free energy at 298.15 K (kcal/mol): -1242.502960504