Molecule SMILES: CC1OCOC(C)C1O
Rotational constants A, B, C (GHz): 2.48962, 1.50655, 1.11615
Dipole moment mu (Debye): 1.7912
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1167.6677
Zero-point vibrational energy (Hartree): 0.182284
Internal energy at 0 K (Hartree): -461.376526
Internal energy at 298.15 K (Hartree): -461.367367
Enthalpy at 298.15 K (Hartree): -461.366423
Free energy at 298.15 K (Hartree): -461.409759
Heat capacity at 298.15 K (cal/mol K): 35.207
Atomization energy at 0 K (kcal/mol): -1944.5757174291
Atomization energy at 298.15 K (kcal/mol): -1957.491735176
Atomization enthalpy at 298.15 K (kcal/mol): -1969.346635204
Atomization free energy at 298.15 K (kcal/mol): -1802.2918167331