Molecule SMILES: OCC1COC11CC1
Rotational constants A, B, C (GHz): 3.73667, 1.48371, 1.21644
Dipole moment mu (Debye): 2.1598
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1022.5387
Zero-point vibrational energy (Hartree): 0.152847
Internal energy at 0 K (Hartree): -384.894491
Internal energy at 298.15 K (Hartree): -384.886284
Enthalpy at 298.15 K (Hartree): -384.885339
Free energy at 298.15 K (Hartree): -384.927555
Heat capacity at 298.15 K (cal/mol K): 30.152
Atomization energy at 0 K (kcal/mol): -1682.9609402391
Atomization energy at 298.15 K (kcal/mol): -1693.8086883221
Atomization enthalpy at 298.15 K (kcal/mol): -1703.884600335
Atomization free energy at 298.15 K (kcal/mol): -1563.325094371