Molecule SMILES: CCOCC1CCCO1
Rotational constants A, B, C (GHz): 3.14623, 0.99303, 0.81013
Dipole moment mu (Debye): 2.0125
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1495.5495
Zero-point vibrational energy (Hartree): 0.206015
Internal energy at 0 K (Hartree): -425.42665
Internal energy at 298.15 K (Hartree): -425.41676
Enthalpy at 298.15 K (Hartree): -425.415816
Free energy at 298.15 K (Hartree): -425.462894
Heat capacity at 298.15 K (cal/mol K): 35.544
Atomization energy at 0 K (kcal/mol): -2112.3622113941
Atomization energy at 298.15 K (kcal/mol): -2126.5972530591
Atomization enthalpy at 298.15 K (kcal/mol): -2139.638145097
Atomization free energy at 298.15 K (kcal/mol): -1958.8528021971