Molecule SMILES: CC(O)C12OC1CC2=O
Rotational constants A, B, C (GHz): 2.64042, 1.47569, 1.08335
Dipole moment mu (Debye): 1.7757
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1118.1973
Zero-point vibrational energy (Hartree): 0.133473
Internal energy at 0 K (Hartree): -458.938786
Internal energy at 298.15 K (Hartree): -458.930055
Enthalpy at 298.15 K (Hartree): -458.929111
Free energy at 298.15 K (Hartree): -458.972314
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -1670.5751675971
Atomization energy at 298.15 K (kcal/mol): -1680.20554822
Atomization enthalpy at 298.15 K (kcal/mol): -1689.688464228
Atomization free energy at 298.15 K (kcal/mol): -1555.2183056