Molecule SMILES: CC1OC(=O)C2(C)OC12
Rotational constants A, B, C (GHz): 2.73363, 1.6302, 1.1657
Dipole moment mu (Debye): 4.1919
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1068.8238
Zero-point vibrational energy (Hartree): 0.13474
Internal energy at 0 K (Hartree): -458.997787
Internal energy at 298.15 K (Hartree): -458.989438
Enthalpy at 298.15 K (Hartree): -458.988494
Free energy at 298.15 K (Hartree): -459.030535
Heat capacity at 298.15 K (cal/mol K): 31.159
Atomization energy at 0 K (kcal/mol): -1707.5988261061
Atomization energy at 298.15 K (kcal/mol): -1717.4689151671
Atomization enthalpy at 298.15 K (kcal/mol): -1726.9518311751
Atomization free energy at 298.15 K (kcal/mol): -1591.752507089