Molecule SMILES: OCC1COCC1CO
Rotational constants A, B, C (GHz): 2.21801, 1.19319, 0.83217
Dipole moment mu (Debye): 3.8223
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1386.3388
Zero-point vibrational energy (Hartree): 0.182719
Internal energy at 0 K (Hartree): -461.346981
Internal energy at 298.15 K (Hartree): -461.337233
Enthalpy at 298.15 K (Hartree): -461.336289
Free energy at 298.15 K (Hartree): -461.382466
Heat capacity at 298.15 K (cal/mol K): 35.23
Atomization energy at 0 K (kcal/mol): -1926.0359640241
Atomization energy at 298.15 K (kcal/mol): -1938.5823789701
Atomization enthalpy at 298.15 K (kcal/mol): -1950.4372789981
Atomization free energy at 298.15 K (kcal/mol): -1785.1652135961