Molecule SMILES: CC1OC11COC(C)C1
Rotational constants A, B, C (GHz): 3.07705, 1.09639, 1.08951
Dipole moment mu (Debye): 2.2935
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1266.3328
Zero-point vibrational energy (Hartree): 0.181492
Internal energy at 0 K (Hartree): -424.222219
Internal energy at 298.15 K (Hartree): -424.213044
Enthalpy at 298.15 K (Hartree): -424.2121
Free energy at 298.15 K (Hartree): -424.256517
Heat capacity at 298.15 K (cal/mol K): 34.521
Atomization energy at 0 K (kcal/mol): -1984.4225389291
Atomization energy at 298.15 K (kcal/mol): -1997.3291440411
Atomization enthalpy at 298.15 K (kcal/mol): -2009.184044069
Atomization free energy at 298.15 K (kcal/mol): -1843.06295899