Molecule SMILES: OC12C3CC1OC23
Rotational constants A, B, C (GHz): 4.72574, 3.00347, 2.66568
Dipole moment mu (Debye): 0.9524
Isotropic polarizability alpha (Bohr^3): 52.63
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 561.6168
Zero-point vibrational energy (Hartree): 0.10224
Internal energy at 0 K (Hartree): -344.370966
Internal energy at 298.15 K (Hartree): -344.365594
Enthalpy at 298.15 K (Hartree): -344.36465
Free energy at 298.15 K (Hartree): -344.39975
Heat capacity at 298.15 K (cal/mol K): 21.518
Atomization energy at 0 K (kcal/mol): -1258.9775817901
Atomization energy at 298.15 K (kcal/mol): -1267.160926659
Atomization enthalpy at 298.15 K (kcal/mol): -1274.273113665
Atomization free energy at 298.15 K (kcal/mol): -1172.525039351