Molecule SMILES: CCCC1OCOC1C
Rotational constants A, B, C (GHz): 2.66131, 1.00958, 0.81774
Dipole moment mu (Debye): 1.2038
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1517.7176
Zero-point vibrational energy (Hartree): 0.20528
Internal energy at 0 K (Hartree): -425.439829
Internal energy at 298.15 K (Hartree): -425.429834
Enthalpy at 298.15 K (Hartree): -425.42889
Free energy at 298.15 K (Hartree): -425.475492
Heat capacity at 298.15 K (cal/mol K): 36.32
Atomization energy at 0 K (kcal/mol): -2120.632152505
Atomization energy at 298.15 K (kcal/mol): -2134.8013057251
Atomization enthalpy at 298.15 K (kcal/mol): -2147.8421977631
Atomization free energy at 298.15 K (kcal/mol): -1966.758160579