Molecule SMILES: CC1COC(=O)C2OC12
Rotational constants A, B, C (GHz): 2.78225, 1.60738, 1.23163
Dipole moment mu (Debye): 4.7854
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1028.1671
Zero-point vibrational energy (Hartree): 0.136553
Internal energy at 0 K (Hartree): -458.978625
Internal energy at 298.15 K (Hartree): -458.970797
Enthalpy at 298.15 K (Hartree): -458.969853
Free energy at 298.15 K (Hartree): -459.011188
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1695.5744986481
Atomization energy at 298.15 K (kcal/mol): -1705.771519898
Atomization enthalpy at 298.15 K (kcal/mol): -1715.254435906
Atomization free energy at 298.15 K (kcal/mol): -1579.612090466