Molecule SMILES: COCC1(CCC1)OC
Rotational constants A, B, C (GHz): 2.08726, 1.2845, 0.95503
Dipole moment mu (Debye): 1.9511
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1371.7795
Zero-point vibrational energy (Hartree): 0.203588
Internal energy at 0 K (Hartree): -425.392917
Internal energy at 298.15 K (Hartree): -425.382537
Enthalpy at 298.15 K (Hartree): -425.381593
Free energy at 298.15 K (Hartree): -425.428687
Heat capacity at 298.15 K (cal/mol K): 37.515
Atomization energy at 0 K (kcal/mol): -2091.1944502971
Atomization energy at 298.15 K (kcal/mol): -2105.1220125521
Atomization enthalpy at 298.15 K (kcal/mol): -2118.16290459
Atomization free energy at 298.15 K (kcal/mol): -1937.3876018341