Molecule SMILES: COCCC#CC=O
Rotational constants A, B, C (GHz): 13.18867, 0.55996, 0.54262
Dipole moment mu (Debye): 4.1806
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1938.5859
Zero-point vibrational energy (Hartree): 0.127375
Internal energy at 0 K (Hartree): -383.706237
Internal energy at 298.15 K (Hartree): -383.696639
Enthalpy at 298.15 K (Hartree): -383.695695
Free energy at 298.15 K (Hartree): -383.742582
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -1565.172480867
Atomization energy at 298.15 K (kcal/mol): -1573.3702584431
Atomization enthalpy at 298.15 K (kcal/mol): -1582.260805955
Atomization free energy at 298.15 K (kcal/mol): -1460.9664538