Molecule SMILES: CC(=O)C12OC1CC2=O
Rotational constants A, B, C (GHz): 2.5975, 1.59463, 1.09651
Dipole moment mu (Debye): 2.7492
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1070.3604
Zero-point vibrational energy (Hartree): 0.109164
Internal energy at 0 K (Hartree): -457.752007
Internal energy at 298.15 K (Hartree): -457.74347
Enthalpy at 298.15 K (Hartree): -457.742526
Free energy at 298.15 K (Hartree): -457.786156
Heat capacity at 298.15 K (cal/mol K): 30.3
Atomization energy at 0 K (kcal/mol): -1553.7122840001
Atomization energy at 298.15 K (kcal/mol): -1561.687295881
Atomization enthalpy at 298.15 K (kcal/mol): -1569.984219879
Atomization free energy at 298.15 K (kcal/mol): -1452.116066864