Molecule SMILES: C1OCC1C1COCO1
Rotational constants A, B, C (GHz): 4.44784, 0.97083, 0.84467
Dipole moment mu (Debye): 1.5803
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1345.2529
Zero-point vibrational energy (Hartree): 0.160311
Internal energy at 0 K (Hartree): -460.130073
Internal energy at 298.15 K (Hartree): -460.121656
Enthalpy at 298.15 K (Hartree): -460.120712
Free energy at 298.15 K (Hartree): -460.16518
Heat capacity at 298.15 K (cal/mol K): 29.528
Atomization energy at 0 K (kcal/mol): -1790.2668617661
Atomization energy at 298.15 K (kcal/mol): -1801.871385703
Atomization enthalpy at 298.15 K (kcal/mol): -1812.5402937211
Atomization free energy at 298.15 K (kcal/mol): -1662.5298747081