Molecule SMILES: CC1(O)C2COC(=O)C12
Rotational constants A, B, C (GHz): 2.77529, 1.4201, 1.26178
Dipole moment mu (Debye): 3.4683
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1046.9634
Zero-point vibrational energy (Hartree): 0.135713
Internal energy at 0 K (Hartree): -458.993581
Internal energy at 298.15 K (Hartree): -458.98551
Enthalpy at 298.15 K (Hartree): -458.984566
Free energy at 298.15 K (Hartree): -459.02587
Heat capacity at 298.15 K (cal/mol K): 31.11
Atomization energy at 0 K (kcal/mol): -1704.9595232521
Atomization energy at 298.15 K (kcal/mol): -1715.004059815
Atomization enthalpy at 298.15 K (kcal/mol): -1724.486975823
Atomization free energy at 298.15 K (kcal/mol): -1588.825177604