Molecule SMILES: COCC1COCC1C
Rotational constants A, B, C (GHz): 2.50165, 1.07672, 0.86668
Dipole moment mu (Debye): 1.9558
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1451.5743
Zero-point vibrational energy (Hartree): 0.205598
Internal energy at 0 K (Hartree): -425.420581
Internal energy at 298.15 K (Hartree): -425.410556
Enthalpy at 298.15 K (Hartree): -425.409611
Free energy at 298.15 K (Hartree): -425.45615
Heat capacity at 298.15 K (cal/mol K): 36.068
Atomization energy at 0 K (kcal/mol): -2108.5538592731
Atomization energy at 298.15 K (kcal/mol): -2122.704187223
Atomization enthalpy at 298.15 K (kcal/mol): -2135.744451752
Atomization free energy at 298.15 K (kcal/mol): -1954.6208815011