Molecule SMILES: CC1(O)CC2(O)CC12
Rotational constants A, B, C (GHz): 3.72198, 1.67128, 1.46204
Dipole moment mu (Debye): 2.3762
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 921.329
Zero-point vibrational energy (Hartree): 0.151613
Internal energy at 0 K (Hartree): -384.906779
Internal energy at 298.15 K (Hartree): -384.898559
Enthalpy at 298.15 K (Hartree): -384.897615
Free energy at 298.15 K (Hartree): -384.938519
Heat capacity at 298.15 K (cal/mol K): 32.341
Atomization energy at 0 K (kcal/mol): -1690.671770831
Atomization energy at 298.15 K (kcal/mol): -1701.511361297
Atomization enthalpy at 298.15 K (kcal/mol): -1711.587900819
Atomization free energy at 298.15 K (kcal/mol): -1570.205103047