Molecule SMILES: CC1OC2(COC2)C1C
Rotational constants A, B, C (GHz): 2.96838, 1.23799, 1.07467
Dipole moment mu (Debye): 2.6725
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1222.3444
Zero-point vibrational energy (Hartree): 0.181244
Internal energy at 0 K (Hartree): -424.195435
Internal energy at 298.15 K (Hartree): -424.186231
Enthalpy at 298.15 K (Hartree): -424.185287
Free energy at 298.15 K (Hartree): -424.230065
Heat capacity at 298.15 K (cal/mol K): 34.246
Atomization energy at 0 K (kcal/mol): -1967.615337873
Atomization energy at 298.15 K (kcal/mol): -1980.503745224
Atomization enthalpy at 298.15 K (kcal/mol): -1992.358645252
Atomization free energy at 298.15 K (kcal/mol): -1826.464090922