Molecule SMILES: CC(=O)OCCC=O
Rotational constants A, B, C (GHz): 7.488, 0.75466, 0.70392
Dipole moment mu (Debye): 2.7282
Isotropic polarizability alpha (Bohr^3): 63.24
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1527.0882
Zero-point vibrational energy (Hartree): 0.126907
Internal energy at 0 K (Hartree): -420.923125
Internal energy at 298.15 K (Hartree): -420.91368
Enthalpy at 298.15 K (Hartree): -420.912736
Free energy at 298.15 K (Hartree): -420.959689
Heat capacity at 298.15 K (cal/mol K): 30.451
Atomization energy at 0 K (kcal/mol): -1564.5958000961
Atomization energy at 298.15 K (kcal/mol): -1572.88895904
Atomization enthalpy at 298.15 K (kcal/mol): -1581.779506552
Atomization free energy at 298.15 K (kcal/mol): -1460.2711738281