Molecule SMILES: CC(C)C1(C)OC1C
Rotational constants A, B, C (GHz): 2.6107, 1.58457, 1.39409
Dipole moment mu (Debye): 1.7231
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1077.7512
Zero-point vibrational energy (Hartree): 0.197232
Internal energy at 0 K (Hartree): -350.20572
Internal energy at 298.15 K (Hartree): -350.195698
Enthalpy at 298.15 K (Hartree): -350.194754
Free energy at 298.15 K (Hartree): -350.240192
Heat capacity at 298.15 K (cal/mol K): 36.877
Atomization energy at 0 K (kcal/mol): -2014.250551735
Atomization energy at 298.15 K (kcal/mol): -2027.5142094681
Atomization enthalpy at 298.15 K (kcal/mol): -2039.96273301
Atomization free energy at 298.15 K (kcal/mol): -1869.012338667