Molecule SMILES: C(COC(=O)CC=O)O
Rotational constants A, B, C (GHz): 3.97077, 0.66379, 0.60773
Dipole moment mu (Debye): 1.368
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1781.9313
Zero-point vibrational energy (Hartree): 0.132616
Internal energy at 0 K (Hartree): -496.133142
Internal energy at 298.15 K (Hartree): -496.1231
Enthalpy at 298.15 K (Hartree): -496.122156
Free energy at 298.15 K (Hartree): -496.170524
Heat capacity at 298.15 K (cal/mol K): 33.642
Atomization energy at 0 K (kcal/mol): -1655.8594540381
Atomization energy at 298.15 K (kcal/mol): -1664.666542853
Atomization enthalpy at 298.15 K (kcal/mol): -1674.149458861
Atomization free energy at 298.15 K (kcal/mol): -1542.6649880551