Molecule SMILES: COCC1COCC1O
Rotational constants A, B, C (GHz): 3.2617, 0.94758, 0.80895
Dipole moment mu (Debye): 2.3239
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1473.078
Zero-point vibrational energy (Hartree): 0.18177
Internal energy at 0 K (Hartree): -461.34634
Internal energy at 298.15 K (Hartree): -461.336451
Enthalpy at 298.15 K (Hartree): -461.335506
Free energy at 298.15 K (Hartree): -461.381996
Heat capacity at 298.15 K (cal/mol K): 34.923
Atomization energy at 0 K (kcal/mol): -1925.6337307551
Atomization energy at 298.15 K (kcal/mol): -1938.0916669321
Atomization enthalpy at 298.15 K (kcal/mol): -1949.9459394511
Atomization free energy at 298.15 K (kcal/mol): -1784.870284366