Molecule SMILES: CC1(O)C2COC12
Rotational constants A, B, C (GHz): 4.92511, 2.41829, 2.13885
Dipole moment mu (Debye): 0.6499
Isotropic polarizability alpha (Bohr^3): 56.56
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 661.6892
Zero-point vibrational energy (Hartree): 0.124062
Internal energy at 0 K (Hartree): -345.599912
Internal energy at 298.15 K (Hartree): -345.593248
Enthalpy at 298.15 K (Hartree): -345.592304
Free energy at 298.15 K (Hartree): -345.62991
Heat capacity at 298.15 K (cal/mol K): 25.635
Atomization energy at 0 K (kcal/mol): -1402.3006373901
Atomization energy at 298.15 K (kcal/mol): -1411.450346119
Atomization enthalpy at 298.15 K (kcal/mol): -1419.748525135
Atomization free energy at 298.15 K (kcal/mol): -1303.238929105