Molecule SMILES: CC1OC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.59652, 2.40243, 1.448
Dipole moment mu (Debye): 4.2641
Isotropic polarizability alpha (Bohr^3): 58.1
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 853.1599
Zero-point vibrational energy (Hartree): 0.105961
Internal energy at 0 K (Hartree): -419.676938
Internal energy at 298.15 K (Hartree): -419.669685
Enthalpy at 298.15 K (Hartree): -419.668741
Free energy at 298.15 K (Hartree): -419.708511
Heat capacity at 298.15 K (cal/mol K): 26.268
Atomization energy at 0 K (kcal/mol): -1410.4538618271
Atomization energy at 298.15 K (kcal/mol): -1418.3454150111
Atomization enthalpy at 298.15 K (kcal/mol): -1426.049970513
Atomization free energy at 298.15 K (kcal/mol): -1316.368299912