Molecule SMILES: CC1COC(CCO)O1
Rotational constants A, B, C (GHz): 4.71207, 0.75402, 0.69036
Dipole moment mu (Debye): 1.9255
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1670.4961
Zero-point vibrational energy (Hartree): 0.181488
Internal energy at 0 K (Hartree): -461.36549
Internal energy at 298.15 K (Hartree): -461.355555
Enthalpy at 298.15 K (Hartree): -461.354611
Free energy at 298.15 K (Hartree): -461.40135
Heat capacity at 298.15 K (cal/mol K): 35.227
Atomization energy at 0 K (kcal/mol): -1937.6505281051
Atomization energy at 298.15 K (kcal/mol): -1950.0795988681
Atomization enthalpy at 298.15 K (kcal/mol): -1961.934498896
Atomization free energy at 298.15 K (kcal/mol): -1797.0150935521