Molecule SMILES: CC1OC2(CC2O)C1=O
Rotational constants A, B, C (GHz): 2.51469, 1.41219, 1.10563
Dipole moment mu (Debye): 1.5758
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1135.3367
Zero-point vibrational energy (Hartree): 0.13293
Internal energy at 0 K (Hartree): -458.940907
Internal energy at 298.15 K (Hartree): -458.931996
Enthalpy at 298.15 K (Hartree): -458.931052
Free energy at 298.15 K (Hartree): -458.974716
Heat capacity at 298.15 K (cal/mol K): 32.774
Atomization energy at 0 K (kcal/mol): -1671.9061141861
Atomization energy at 298.15 K (kcal/mol): -1681.4235431891
Atomization enthalpy at 298.15 K (kcal/mol): -1690.906459197
Atomization free energy at 298.15 K (kcal/mol): -1556.725582218