Molecule SMILES: CC1(C)C2OC(=O)OC12
Rotational constants A, B, C (GHz): 3.75829, 1.25578, 1.21596
Dipole moment mu (Debye): 5.0577
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1080.5134
Zero-point vibrational energy (Hartree): 0.135228
Internal energy at 0 K (Hartree): -458.999421
Internal energy at 298.15 K (Hartree): -458.99127
Enthalpy at 298.15 K (Hartree): -458.990326
Free energy at 298.15 K (Hartree): -459.032043
Heat capacity at 298.15 K (cal/mol K): 30.583
Atomization energy at 0 K (kcal/mol): -1708.6241758121
Atomization energy at 298.15 K (kcal/mol): -1718.618511655
Atomization enthalpy at 298.15 K (kcal/mol): -1728.101427663
Atomization free energy at 298.15 K (kcal/mol): -1592.698790661