Molecule SMILES: CCOCC1OC1(C)C
Rotational constants A, B, C (GHz): 4.58086, 0.64087, 0.60855
Dipole moment mu (Debye): 2.3584
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 1961.6577
Zero-point vibrational energy (Hartree): 0.201661
Internal energy at 0 K (Hartree): -425.411536
Internal energy at 298.15 K (Hartree): -425.400356
Enthalpy at 298.15 K (Hartree): -425.399412
Free energy at 298.15 K (Hartree): -425.44874
Heat capacity at 298.15 K (cal/mol K): 39.49
Atomization energy at 0 K (kcal/mol): -2102.8780403681
Atomization energy at 298.15 K (kcal/mol): -2116.303595423
Atomization enthalpy at 298.15 K (kcal/mol): -2129.344487461
Atomization free energy at 298.15 K (kcal/mol): -1949.971039811