Molecule SMILES: OC12CC1(O)C1OC21
Rotational constants A, B, C (GHz): 2.81538, 2.50601, 1.88094
Dipole moment mu (Debye): 2.3371
Isotropic polarizability alpha (Bohr^3): 56.48
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 743.2451
Zero-point vibrational energy (Hartree): 0.105634
Internal energy at 0 K (Hartree): -419.59724
Internal energy at 298.15 K (Hartree): -419.59026
Enthalpy at 298.15 K (Hartree): -419.589316
Free energy at 298.15 K (Hartree): -419.627968
Heat capacity at 298.15 K (cal/mol K): 27.096
Atomization energy at 0 K (kcal/mol): -1360.4426495451
Atomization energy at 298.15 K (kcal/mol): -1368.5055126861
Atomization enthalpy at 298.15 K (kcal/mol): -1376.210068188
Atomization free energy at 298.15 K (kcal/mol): -1265.8268425251