Molecule SMILES: CC1OC(=O)C2OCC12
Rotational constants A, B, C (GHz): 2.32931, 1.86263, 1.1996
Dipole moment mu (Debye): 5.2697
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1033.6774
Zero-point vibrational energy (Hartree): 0.136779
Internal energy at 0 K (Hartree): -458.983487
Internal energy at 298.15 K (Hartree): -458.975762
Enthalpy at 298.15 K (Hartree): -458.974818
Free energy at 298.15 K (Hartree): -459.0161
Heat capacity at 298.15 K (cal/mol K): 28.831
Atomization energy at 0 K (kcal/mol): -1698.6254474061
Atomization energy at 298.15 K (kcal/mol): -1708.887102083
Atomization enthalpy at 298.15 K (kcal/mol): -1718.370018091
Atomization free energy at 298.15 K (kcal/mol): -1582.694414674