Molecule SMILES: CC1(C=O)C2OC(=O)C12
Rotational constants A, B, C (GHz): 3.43364, 1.23245, 1.11443
Dipole moment mu (Debye): 2.8614
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1088.0393
Zero-point vibrational energy (Hartree): 0.110242
Internal energy at 0 K (Hartree): -457.767086
Internal energy at 298.15 K (Hartree): -457.758902
Enthalpy at 298.15 K (Hartree): -457.757957
Free energy at 298.15 K (Hartree): -457.800122
Heat capacity at 298.15 K (cal/mol K): 29.645
Atomization energy at 0 K (kcal/mol): -1563.1744922111
Atomization energy at 298.15 K (kcal/mol): -1571.371014769
Atomization enthalpy at 298.15 K (kcal/mol): -1579.667311258
Atomization free energy at 298.15 K (kcal/mol): -1460.8798575581