Molecule SMILES: COCC1CC(C1)OC
Rotational constants A, B, C (GHz): 5.1023, 0.64717, 0.63307
Dipole moment mu (Debye): 1.9543
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1875.483
Zero-point vibrational energy (Hartree): 0.20387
Internal energy at 0 K (Hartree): -425.393658
Internal energy at 298.15 K (Hartree): -425.383206
Enthalpy at 298.15 K (Hartree): -425.382262
Free energy at 298.15 K (Hartree): -425.430026
Heat capacity at 298.15 K (cal/mol K): 37.063
Atomization energy at 0 K (kcal/mol): -2091.6594344661
Atomization energy at 298.15 K (kcal/mol): -2105.5418160731
Atomization enthalpy at 298.15 K (kcal/mol): -2118.582708111
Atomization free energy at 298.15 K (kcal/mol): -1938.2278363851