Molecule SMILES: OCC1CC2OC2C1
Rotational constants A, B, C (GHz): 3.90221, 1.55846, 1.45185
Dipole moment mu (Debye): 0.9114
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 928.6073
Zero-point vibrational energy (Hartree): 0.154863
Internal energy at 0 K (Hartree): -384.93045
Internal energy at 298.15 K (Hartree): -384.922986
Enthalpy at 298.15 K (Hartree): -384.922041
Free energy at 298.15 K (Hartree): -384.962158
Heat capacity at 298.15 K (cal/mol K): 28.489
Atomization energy at 0 K (kcal/mol): -1705.5255363701
Atomization energy at 298.15 K (kcal/mol): -1716.8395236401
Atomization enthalpy at 298.15 K (kcal/mol): -1726.915435653
Atomization free energy at 298.15 K (kcal/mol): -1585.038788298