Molecule SMILES: CC(C)(CO)C1CCO1
Rotational constants A, B, C (GHz): 2.91228, 1.07769, 0.97931
Dipole moment mu (Debye): 1.9473
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1336.2699
Zero-point vibrational energy (Hartree): 0.204003
Internal energy at 0 K (Hartree): -425.407619
Internal energy at 298.15 K (Hartree): -425.397198
Enthalpy at 298.15 K (Hartree): -425.396254
Free energy at 298.15 K (Hartree): -425.442881
Heat capacity at 298.15 K (cal/mol K): 38.533
Atomization energy at 0 K (kcal/mol): -2100.4200876151
Atomization energy at 298.15 K (kcal/mol): -2114.321922001
Atomization enthalpy at 298.15 K (kcal/mol): -2127.362814039
Atomization free energy at 298.15 K (kcal/mol): -1946.29446458