Molecule SMILES: CC1(C)OC(=O)C2OC12
Rotational constants A, B, C (GHz): 2.58665, 1.61194, 1.31795
Dipole moment mu (Debye): 4.451
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1020.2419
Zero-point vibrational energy (Hartree): 0.134551
Internal energy at 0 K (Hartree): -458.992588
Internal energy at 298.15 K (Hartree): -458.984455
Enthalpy at 298.15 K (Hartree): -458.983511
Free energy at 298.15 K (Hartree): -459.024951
Heat capacity at 298.15 K (cal/mol K): 31.144
Atomization energy at 0 K (kcal/mol): -1704.3364068151
Atomization energy at 298.15 K (kcal/mol): -1714.3420378201
Atomization enthalpy at 298.15 K (kcal/mol): -1723.8249538281
Atomization free energy at 298.15 K (kcal/mol): -1588.2484968331