Molecule SMILES: CCOCC(C)C
Rotational constants A, B, C (GHz): 6.23606, 1.12984, 1.01529
Dipole moment mu (Debye): 0.8536
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 1232.7486
Zero-point vibrational energy (Hartree): 0.192456
Internal energy at 0 K (Hartree): -312.126544
Internal energy at 298.15 K (Hartree): -312.117027
Enthalpy at 298.15 K (Hartree): -312.116082
Free energy at 298.15 K (Hartree): -312.160843
Heat capacity at 298.15 K (cal/mol K): 33.273
Atomization energy at 0 K (kcal/mol): -1868.414950099
Atomization energy at 298.15 K (kcal/mol): -1881.106319624
Atomization enthalpy at 298.15 K (kcal/mol): -1892.961847161
Atomization free energy at 298.15 K (kcal/mol): -1732.195296379