Molecule SMILES: COCCCC#CC=O
Rotational constants A, B, C (GHz): 11.17396, 0.38727, 0.37782
Dipole moment mu (Debye): 4.3
Isotropic polarizability alpha (Bohr^3): 85.98
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 2749.4695
Zero-point vibrational energy (Hartree): 0.155613
Internal energy at 0 K (Hartree): -422.99438
Internal energy at 298.15 K (Hartree): -422.983344
Enthalpy at 298.15 K (Hartree): -422.9824
Free energy at 298.15 K (Hartree): -423.033418
Heat capacity at 298.15 K (cal/mol K): 35.755
Atomization energy at 0 K (kcal/mol): -1841.794135792
Atomization energy at 298.15 K (kcal/mol): -1851.7558411671
Atomization enthalpy at 298.15 K (kcal/mol): -1862.424749185
Atomization free energy at 298.15 K (kcal/mol): -1716.7799102851