Molecule SMILES: OC12CC1CC(=O)OC2
Rotational constants A, B, C (GHz): 3.51505, 1.32033, 1.13146
Dipole moment mu (Debye): 3.8132
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1074.7431
Zero-point vibrational energy (Hartree): 0.136379
Internal energy at 0 K (Hartree): -458.987253
Internal energy at 298.15 K (Hartree): -458.979429
Enthalpy at 298.15 K (Hartree): -458.978485
Free energy at 298.15 K (Hartree): -459.019459
Heat capacity at 298.15 K (cal/mol K): 30.447
Atomization energy at 0 K (kcal/mol): -1700.9886463001
Atomization energy at 298.15 K (kcal/mol): -1711.188177586
Atomization enthalpy at 298.15 K (kcal/mol): -1720.671093594
Atomization free energy at 298.15 K (kcal/mol): -1584.8022174051