Molecule SMILES: CC1OC(CO)C1(C)C
Rotational constants A, B, C (GHz): 2.09635, 1.27318, 1.08367
Dipole moment mu (Debye): 2.7525
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1296.1082
Zero-point vibrational energy (Hartree): 0.203592
Internal energy at 0 K (Hartree): -425.417847
Internal energy at 298.15 K (Hartree): -425.407403
Enthalpy at 298.15 K (Hartree): -425.406459
Free energy at 298.15 K (Hartree): -425.453333
Heat capacity at 298.15 K (cal/mol K): 39.022
Atomization energy at 0 K (kcal/mol): -2106.8382496671
Atomization energy at 298.15 K (kcal/mol): -2120.7256513461
Atomization enthalpy at 298.15 K (kcal/mol): -2133.766543384
Atomization free energy at 298.15 K (kcal/mol): -1952.853188648