Molecule SMILES: COCC1OC2CCC12
Rotational constants A, B, C (GHz): 3.88005, 0.91812, 0.86551
Dipole moment mu (Debye): 2.3293
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1443.5782
Zero-point vibrational energy (Hartree): 0.182135
Internal energy at 0 K (Hartree): -424.176146
Internal energy at 298.15 K (Hartree): -424.167185
Enthalpy at 298.15 K (Hartree): -424.166241
Free energy at 298.15 K (Hartree): -424.21071
Heat capacity at 298.15 K (cal/mol K): 32.905
Atomization energy at 0 K (kcal/mol): -1955.5113167721
Atomization energy at 298.15 K (kcal/mol): -1968.5522088101
Atomization enthalpy at 298.15 K (kcal/mol): -1980.407108838
Atomization free energy at 298.15 K (kcal/mol): -1814.318654227