Molecule SMILES: COCC1OCCC1O
Rotational constants A, B, C (GHz): 3.1347, 0.9815, 0.80949
Dipole moment mu (Debye): 2.6892
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1475.4923
Zero-point vibrational energy (Hartree): 0.18154
Internal energy at 0 K (Hartree): -461.347308
Internal energy at 298.15 K (Hartree): -461.337411
Enthalpy at 298.15 K (Hartree): -461.336467
Free energy at 298.15 K (Hartree): -461.383447
Heat capacity at 298.15 K (cal/mol K): 35.012
Atomization energy at 0 K (kcal/mol): -1926.2411594671
Atomization energy at 298.15 K (kcal/mol): -1938.694075572
Atomization enthalpy at 298.15 K (kcal/mol): -1950.5489756
Atomization free energy at 298.15 K (kcal/mol): -1785.780799925