Molecule SMILES: CCC(O)C#CC=O
Rotational constants A, B, C (GHz): 5.78466, 0.765, 0.71287
Dipole moment mu (Debye): 3.0423
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1552.0246
Zero-point vibrational energy (Hartree): 0.127307
Internal energy at 0 K (Hartree): -383.716046
Internal energy at 298.15 K (Hartree): -383.706479
Enthalpy at 298.15 K (Hartree): -383.705535
Free energy at 298.15 K (Hartree): -383.751583
Heat capacity at 298.15 K (cal/mol K): 32.028
Atomization energy at 0 K (kcal/mol): -1571.3277166481
Atomization energy at 298.15 K (kcal/mol): -1579.544947003
Atomization enthalpy at 298.15 K (kcal/mol): -1588.435494515
Atomization free energy at 298.15 K (kcal/mol): -1466.614662309