Molecule SMILES: CC#CCC(C=O)C=O
Rotational constants A, B, C (GHz): 2.64032, 0.82577, 0.64965
Dipole moment mu (Debye): 2.4961
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1681.2072
Zero-point vibrational energy (Hartree): 0.131085
Internal energy at 0 K (Hartree): -421.819906
Internal energy at 298.15 K (Hartree): -421.809276
Enthalpy at 298.15 K (Hartree): -421.808332
Free energy at 298.15 K (Hartree): -421.858413
Heat capacity at 298.15 K (cal/mol K): 34.714
Atomization energy at 0 K (kcal/mol): -1732.6527504401
Atomization energy at 298.15 K (kcal/mol): -1741.0921189811
Atomization enthalpy at 298.15 K (kcal/mol): -1750.5750349891
Atomization free energy at 298.15 K (kcal/mol): -1620.6762794261