Molecule SMILES: CC1C2COC(=O)OC12
Rotational constants A, B, C (GHz): 3.12866, 1.39506, 1.21348
Dipole moment mu (Debye): 5.3861
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1061.2956
Zero-point vibrational energy (Hartree): 0.136956
Internal energy at 0 K (Hartree): -458.99016
Internal energy at 298.15 K (Hartree): -458.982391
Enthalpy at 298.15 K (Hartree): -458.981447
Free energy at 298.15 K (Hartree): -459.022746
Heat capacity at 298.15 K (cal/mol K): 29.233
Atomization energy at 0 K (kcal/mol): -1702.8128149631
Atomization energy at 298.15 K (kcal/mol): -1713.046859244
Atomization enthalpy at 298.15 K (kcal/mol): -1722.5297752521
Atomization free energy at 298.15 K (kcal/mol): -1586.864839488