Molecule SMILES: CCOCC12CC1CO2
Rotational constants A, B, C (GHz): 3.07036, 1.11812, 0.99259
Dipole moment mu (Debye): 1.6428
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1299.9265
Zero-point vibrational energy (Hartree): 0.181284
Internal energy at 0 K (Hartree): -424.171226
Internal energy at 298.15 K (Hartree): -424.161962
Enthalpy at 298.15 K (Hartree): -424.161018
Free energy at 298.15 K (Hartree): -424.206329
Heat capacity at 298.15 K (cal/mol K): 34.202
Atomization energy at 0 K (kcal/mol): -1952.4239724921
Atomization energy at 298.15 K (kcal/mol): -1965.2747293031
Atomization enthalpy at 298.15 K (kcal/mol): -1977.129629331
Atomization free energy at 298.15 K (kcal/mol): -1811.5695372981