Molecule SMILES: O=C1OCC11CCO1
Rotational constants A, B, C (GHz): 3.78721, 1.85974, 1.54872
Dipole moment mu (Debye): 4.343
Isotropic polarizability alpha (Bohr^3): 57.17
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 827.8589
Zero-point vibrational energy (Hartree): 0.107489
Internal energy at 0 K (Hartree): -419.674655
Internal energy at 298.15 K (Hartree): -419.667808
Enthalpy at 298.15 K (Hartree): -419.666863
Free energy at 298.15 K (Hartree): -419.706269
Heat capacity at 298.15 K (cal/mol K): 24.485
Atomization energy at 0 K (kcal/mol): -1409.02125878
Atomization energy at 298.15 K (kcal/mol): -1417.167580618
Atomization enthalpy at 298.15 K (kcal/mol): -1424.871508611
Atomization free energy at 298.15 K (kcal/mol): -1314.961424734