Molecule SMILES: COCCC(=O)C=O
Rotational constants A, B, C (GHz): 5.07722, 0.87562, 0.75733
Dipole moment mu (Debye): 1.2675
Isotropic polarizability alpha (Bohr^3): 63.16
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0974
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 1435.9807
Zero-point vibrational energy (Hartree): 0.126649
Internal energy at 0 K (Hartree): -420.881603
Internal energy at 298.15 K (Hartree): -420.872287
Enthalpy at 298.15 K (Hartree): -420.871342
Free energy at 298.15 K (Hartree): -420.917066
Heat capacity at 298.15 K (cal/mol K): 30.542
Atomization energy at 0 K (kcal/mol): -1538.540371398
Atomization energy at 298.15 K (kcal/mol): -1546.914479003
Atomization enthalpy at 298.15 K (kcal/mol): -1555.8043990061
Atomization free energy at 298.15 K (kcal/mol): -1433.524857721