Molecule SMILES: C1C2C3CC1OCOC23
Rotational constants A, B, C (GHz): 2.44387, 2.17023, 1.69977
Dipole moment mu (Debye): 2.028
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 887.2554
Zero-point vibrational energy (Hartree): 0.163667
Internal energy at 0 K (Hartree): -423.021804
Internal energy at 298.15 K (Hartree): -423.015385
Enthalpy at 298.15 K (Hartree): -423.014441
Free energy at 298.15 K (Hartree): -423.052233
Heat capacity at 298.15 K (cal/mol K): 27.404
Atomization energy at 0 K (kcal/mol): -1859.002942608
Atomization energy at 298.15 K (kcal/mol): -1871.861857036
Atomization enthalpy at 298.15 K (kcal/mol): -1882.530765054
Atomization free energy at 298.15 K (kcal/mol): -1728.5864921201