Molecule SMILES: CC(C)COC1CC1O
Rotational constants A, B, C (GHz): 3.419, 0.79129, 0.71132
Dipole moment mu (Debye): 2.4579
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1691.177
Zero-point vibrational energy (Hartree): 0.202857
Internal energy at 0 K (Hartree): -425.402418
Internal energy at 298.15 K (Hartree): -425.391674
Enthalpy at 298.15 K (Hartree): -425.39073
Free energy at 298.15 K (Hartree): -425.439147
Heat capacity at 298.15 K (cal/mol K): 39.207
Atomization energy at 0 K (kcal/mol): -2097.1564133061
Atomization energy at 298.15 K (kcal/mol): -2110.8555622851
Atomization enthalpy at 298.15 K (kcal/mol): -2123.8964543231
Atomization free energy at 298.15 K (kcal/mol): -1943.951345974