Molecule SMILES: CC(=O)C1C2OC1C2=O
Rotational constants A, B, C (GHz): 4.10437, 1.1132, 0.99035
Dipole moment mu (Debye): 1.7149
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1161.7866
Zero-point vibrational energy (Hartree): 0.109621
Internal energy at 0 K (Hartree): -457.711488
Internal energy at 298.15 K (Hartree): -457.703224
Enthalpy at 298.15 K (Hartree): -457.70228
Free energy at 298.15 K (Hartree): -457.746056
Heat capacity at 298.15 K (cal/mol K): 29.561
Atomization energy at 0 K (kcal/mol): -1528.2862468291
Atomization energy at 298.15 K (kcal/mol): -1536.432568667
Atomization enthalpy at 298.15 K (kcal/mol): -1544.729492665
Atomization free energy at 298.15 K (kcal/mol): -1426.952955964