Molecule SMILES: CC12C3OC(OC13)C2=O
Rotational constants A, B, C (GHz): 2.53809, 2.06964, 1.56183
Dipole moment mu (Debye): 2.8797
Isotropic polarizability alpha (Bohr^3): 62.91
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 877.5136
Zero-point vibrational energy (Hartree): 0.112934
Internal energy at 0 K (Hartree): -457.754354
Internal energy at 298.15 K (Hartree): -457.747369
Enthalpy at 298.15 K (Hartree): -457.746425
Free energy at 298.15 K (Hartree): -457.785777
Heat capacity at 298.15 K (cal/mol K): 26.914
Atomization energy at 0 K (kcal/mol): -1555.1850476231
Atomization energy at 298.15 K (kcal/mol): -1564.133953472
Atomization enthalpy at 298.15 K (kcal/mol): -1572.43087747
Atomization free energy at 298.15 K (kcal/mol): -1451.878240953