Molecule SMILES: CC1OC1C1OCCO1
Rotational constants A, B, C (GHz): 3.73063, 1.06317, 0.90023
Dipole moment mu (Debye): 2.5919
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1320.7386
Zero-point vibrational energy (Hartree): 0.158493
Internal energy at 0 K (Hartree): -460.139386
Internal energy at 298.15 K (Hartree): -460.130478
Enthalpy at 298.15 K (Hartree): -460.129534
Free energy at 298.15 K (Hartree): -460.174909
Heat capacity at 298.15 K (cal/mol K): 31.642
Atomization energy at 0 K (kcal/mol): -1796.1108530831
Atomization energy at 298.15 K (kcal/mol): -1807.4072701011
Atomization enthalpy at 298.15 K (kcal/mol): -1818.076178119
Atomization free energy at 298.15 K (kcal/mol): -1668.634909769