Molecule SMILES: CC#CC(C=O)C(C)=O
Rotational constants A, B, C (GHz): 2.44246, 0.97915, 0.75776
Dipole moment mu (Debye): 1.8773
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1523.6777
Zero-point vibrational energy (Hartree): 0.130635
Internal energy at 0 K (Hartree): -421.829615
Internal energy at 298.15 K (Hartree): -421.81878
Enthalpy at 298.15 K (Hartree): -421.817835
Free energy at 298.15 K (Hartree): -421.868075
Heat capacity at 298.15 K (cal/mol K): 35.668
Atomization energy at 0 K (kcal/mol): -1738.7452353211
Atomization energy at 298.15 K (kcal/mol): -1747.0559645171
Atomization enthalpy at 298.15 K (kcal/mol): -1756.538253016
Atomization free energy at 298.15 K (kcal/mol): -1626.739271384