Molecule SMILES: CC1OC(C)C(O)C1C
Rotational constants A, B, C (GHz): 2.29044, 1.46876, 1.17844
Dipole moment mu (Debye): 1.7508
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1199.9552
Zero-point vibrational energy (Hartree): 0.204748
Internal energy at 0 K (Hartree): -425.444404
Internal energy at 298.15 K (Hartree): -425.434415
Enthalpy at 298.15 K (Hartree): -425.433471
Free energy at 298.15 K (Hartree): -425.478635
Heat capacity at 298.15 K (cal/mol K): 38.178
Atomization energy at 0 K (kcal/mol): -2123.5030061801
Atomization energy at 298.15 K (kcal/mol): -2137.6759244541
Atomization enthalpy at 298.15 K (kcal/mol): -2150.716816492
Atomization free energy at 298.15 K (kcal/mol): -1968.730421366