Molecule SMILES: CCOCCC1OC1C
Rotational constants A, B, C (GHz): 5.00989, 0.54334, 0.5205
Dipole moment mu (Debye): 1.0608
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3443
Electronic spatial extent r2 (Bohr^2): 2211.8353
Zero-point vibrational energy (Hartree): 0.202851
Internal energy at 0 K (Hartree): -425.406529
Internal energy at 298.15 K (Hartree): -425.395537
Enthalpy at 298.15 K (Hartree): -425.394593
Free energy at 298.15 K (Hartree): -425.444277
Heat capacity at 298.15 K (cal/mol K): 38.239
Atomization energy at 0 K (kcal/mol): -2099.736102805
Atomization energy at 298.15 K (kcal/mol): -2113.279629552
Atomization enthalpy at 298.15 K (kcal/mol): -2126.32052159
Atomization free energy at 298.15 K (kcal/mol): -1947.170467144