Molecule SMILES: O=CC(C#C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.23648, 1.32585, 0.91903
Dipole moment mu (Debye): 4.1044
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.08
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1211.5456
Zero-point vibrational energy (Hartree): 0.083688
Internal energy at 0 K (Hartree): -419.364243
Internal energy at 298.15 K (Hartree): -419.354709
Enthalpy at 298.15 K (Hartree): -419.353765
Free energy at 298.15 K (Hartree): -419.400051
Heat capacity at 298.15 K (cal/mol K): 32.521
Atomization energy at 0 K (kcal/mol): -1447.4053568011
Atomization energy at 298.15 K (kcal/mol): -1452.9782642301
Atomization enthalpy at 298.15 K (kcal/mol): -1460.089196218
Atomization free energy at 298.15 K (kcal/mol): -1360.47716254