Molecule SMILES: CC(C)OCC1CCO1
Rotational constants A, B, C (GHz): 4.16925, 0.71501, 0.64248
Dipole moment mu (Debye): 1.4779
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1817.2493
Zero-point vibrational energy (Hartree): 0.203684
Internal energy at 0 K (Hartree): -425.405217
Internal energy at 298.15 K (Hartree): -425.394712
Enthalpy at 298.15 K (Hartree): -425.393768
Free energy at 298.15 K (Hartree): -425.442513
Heat capacity at 298.15 K (cal/mol K): 37.18
Atomization energy at 0 K (kcal/mol): -2098.9128109971
Atomization energy at 298.15 K (kcal/mol): -2112.7619346271
Atomization enthalpy at 298.15 K (kcal/mol): -2125.802826665
Atomization free energy at 298.15 K (kcal/mol): -1946.063541268