Molecule SMILES: CCOC(CC=O)C=O
Rotational constants A, B, C (GHz): 1.65743, 1.07741, 0.68919
Dipole moment mu (Debye): 3.485
Isotropic polarizability alpha (Bohr^3): 75.0
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1617.1521
Zero-point vibrational energy (Hartree): 0.154099
Internal energy at 0 K (Hartree): -460.170108
Internal energy at 298.15 K (Hartree): -460.159315
Enthalpy at 298.15 K (Hartree): -460.158371
Free energy at 298.15 K (Hartree): -460.208166
Heat capacity at 298.15 K (cal/mol K): 35.836
Atomization energy at 0 K (kcal/mol): -1815.3891845811
Atomization energy at 298.15 K (kcal/mol): -1825.502747134
Atomization enthalpy at 298.15 K (kcal/mol): -1836.171655152
Atomization free energy at 298.15 K (kcal/mol): -1689.5039765821