Molecule SMILES: CC(C)OC1C(C)C1C
Rotational constants A, B, C (GHz): 2.49125, 1.05764, 0.89398
Dipole moment mu (Debye): 0.9837
Isotropic polarizability alpha (Bohr^3): 89.97
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1486.7493
Zero-point vibrational energy (Hartree): 0.225855
Internal energy at 0 K (Hartree): -389.482876
Internal energy at 298.15 K (Hartree): -389.47156
Enthalpy at 298.15 K (Hartree): -389.470616
Free energy at 298.15 K (Hartree): -389.519465
Heat capacity at 298.15 K (cal/mol K): 41.328
Atomization energy at 0 K (kcal/mol): -2283.977765277
Atomization energy at 298.15 K (kcal/mol): -2299.095712105
Atomization enthalpy at 298.15 K (kcal/mol): -2313.322596153
Atomization free energy at 298.15 K (kcal/mol): -2117.569908585