Molecule SMILES: CC1(O)C2OC(C=O)C12
Rotational constants A, B, C (GHz): 3.04328, 1.32757, 1.1469
Dipole moment mu (Debye): 2.5462
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1091.2538
Zero-point vibrational energy (Hartree): 0.132801
Internal energy at 0 K (Hartree): -458.911899
Internal energy at 298.15 K (Hartree): -458.90329
Enthalpy at 298.15 K (Hartree): -458.902346
Free energy at 298.15 K (Hartree): -458.944911
Heat capacity at 298.15 K (cal/mol K): 32.377
Atomization energy at 0 K (kcal/mol): -1653.7033331141
Atomization energy at 298.15 K (kcal/mol): -1663.4102698351
Atomization enthalpy at 298.15 K (kcal/mol): -1672.8931858431
Atomization free energy at 298.15 K (kcal/mol): -1538.022676473