Molecule SMILES: C#CCC(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 3.59129, 0.93409, 0.79404
Dipole moment mu (Debye): 1.8317
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.1218
HOMO-LUMO gap (Hartree): 0.1307
Electronic spatial extent r2 (Bohr^2): 1363.0546
Zero-point vibrational energy (Hartree): 0.083573
Internal energy at 0 K (Hartree): -456.540887
Internal energy at 298.15 K (Hartree): -456.531312
Enthalpy at 298.15 K (Hartree): -456.530368
Free energy at 298.15 K (Hartree): -456.576911
Heat capacity at 298.15 K (cal/mol K): 31.798
Atomization energy at 0 K (kcal/mol): -1421.5752038341
Atomization energy at 298.15 K (kcal/mol): -1427.121755885
Atomization enthalpy at 298.15 K (kcal/mol): -1434.232687873
Atomization free energy at 298.15 K (kcal/mol): -1334.526527845