Molecule SMILES: CC(C)OCC1OC1C
Rotational constants A, B, C (GHz): 3.73054, 0.7919, 0.73058
Dipole moment mu (Debye): 1.604
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1676.0603
Zero-point vibrational energy (Hartree): 0.202461
Internal energy at 0 K (Hartree): -425.407031
Internal energy at 298.15 K (Hartree): -425.396217
Enthalpy at 298.15 K (Hartree): -425.395273
Free energy at 298.15 K (Hartree): -425.443946
Heat capacity at 298.15 K (cal/mol K): 38.978
Atomization energy at 0 K (kcal/mol): -2100.0511123231
Atomization energy at 298.15 K (kcal/mol): -2113.706335672
Atomization enthalpy at 298.15 K (kcal/mol): -2126.74722771
Atomization free energy at 298.15 K (kcal/mol): -1946.962761665