Molecule SMILES: CC(C)OCC1CC1C
Rotational constants A, B, C (GHz): 3.59334, 0.69634, 0.64125
Dipole moment mu (Debye): 0.9468
Isotropic polarizability alpha (Bohr^3): 91.07
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 1901.3232
Zero-point vibrational energy (Hartree): 0.226484
Internal energy at 0 K (Hartree): -389.481001
Internal energy at 298.15 K (Hartree): -389.469855
Enthalpy at 298.15 K (Hartree): -389.468911
Free energy at 298.15 K (Hartree): -389.518227
Heat capacity at 298.15 K (cal/mol K): 40.545
Atomization energy at 0 K (kcal/mol): -2282.801185902
Atomization energy at 298.15 K (kcal/mol): -2298.02580926
Atomization enthalpy at 298.15 K (kcal/mol): -2312.252693308
Atomization free energy at 298.15 K (kcal/mol): -2116.793052443