Molecule SMILES: COC1CC11OC2CC12
Rotational constants A, B, C (GHz): 4.0747, 1.05586, 1.01141
Dipole moment mu (Debye): 2.1372
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1265.2269
Zero-point vibrational energy (Hartree): 0.15733
Internal energy at 0 K (Hartree): -422.940417
Internal energy at 298.15 K (Hartree): -422.931923
Enthalpy at 298.15 K (Hartree): -422.930979
Free energy at 298.15 K (Hartree): -422.973706
Heat capacity at 298.15 K (cal/mol K): 32.227
Atomization energy at 0 K (kcal/mol): -1807.9318676251
Atomization energy at 298.15 K (kcal/mol): -1819.4887008781
Atomization enthalpy at 298.15 K (kcal/mol): -1830.157608896
Atomization free energy at 298.15 K (kcal/mol): -1679.3100928771