Molecule SMILES: CC(C)C1(C)OCC1C
Rotational constants A, B, C (GHz): 2.04009, 1.40658, 1.16542
Dipole moment mu (Debye): 1.6728
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1273.8795
Zero-point vibrational energy (Hartree): 0.226717
Internal energy at 0 K (Hartree): -389.490146
Internal energy at 298.15 K (Hartree): -389.479377
Enthalpy at 298.15 K (Hartree): -389.478433
Free energy at 298.15 K (Hartree): -389.5255
Heat capacity at 298.15 K (cal/mol K): 40.66
Atomization energy at 0 K (kcal/mol): -2288.539755707
Atomization energy at 298.15 K (kcal/mol): -2304.0009499581
Atomization enthalpy at 298.15 K (kcal/mol): -2318.227834006
Atomization free energy at 298.15 K (kcal/mol): -2121.3569254001