Molecule SMILES: COC1(C)COC11CC1
Rotational constants A, B, C (GHz): 2.53961, 1.33741, 1.24514
Dipole moment mu (Debye): 2.0799
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1165.6977
Zero-point vibrational energy (Hartree): 0.179848
Internal energy at 0 K (Hartree): -424.181258
Internal energy at 298.15 K (Hartree): -424.171679
Enthalpy at 298.15 K (Hartree): -424.170735
Free energy at 298.15 K (Hartree): -424.215518
Heat capacity at 298.15 K (cal/mol K): 35.909
Atomization energy at 0 K (kcal/mol): -1958.7191427801
Atomization energy at 298.15 K (kcal/mol): -1971.372234256
Atomization enthalpy at 298.15 K (kcal/mol): -1983.227134284
Atomization free energy at 298.15 K (kcal/mol): -1817.335717499