Molecule SMILES: CCOCCC1(C)CO1
Rotational constants A, B, C (GHz): 4.5011, 0.60396, 0.58048
Dipole moment mu (Debye): 1.311
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3392
Electronic spatial extent r2 (Bohr^2): 2024.0201
Zero-point vibrational energy (Hartree): 0.202703
Internal energy at 0 K (Hartree): -425.406338
Internal energy at 298.15 K (Hartree): -425.395432
Enthalpy at 298.15 K (Hartree): -425.394488
Free energy at 298.15 K (Hartree): -425.443657
Heat capacity at 298.15 K (cal/mol K): 38.491
Atomization energy at 0 K (kcal/mol): -2099.6162485861
Atomization energy at 298.15 K (kcal/mol): -2113.2137411071
Atomization enthalpy at 298.15 K (kcal/mol): -2126.254633145
Atomization free energy at 298.15 K (kcal/mol): -1946.781411564