Molecule SMILES: COC1C2CC1OCC2
Rotational constants A, B, C (GHz): 3.30623, 1.23809, 1.13745
Dipole moment mu (Debye): 0.499
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1182.9793
Zero-point vibrational energy (Hartree): 0.184007
Internal energy at 0 K (Hartree): -424.19867
Internal energy at 298.15 K (Hartree): -424.190422
Enthalpy at 298.15 K (Hartree): -424.189478
Free energy at 298.15 K (Hartree): -424.231403
Heat capacity at 298.15 K (cal/mol K): 32.015
Atomization energy at 0 K (kcal/mol): -1969.6453294881
Atomization energy at 298.15 K (kcal/mol): -1983.1336354431
Atomization enthalpy at 298.15 K (kcal/mol): -1994.988535471
Atomization free energy at 298.15 K (kcal/mol): -1827.3036979641