Molecule SMILES: C1CC12CCOCCO2
Rotational constants A, B, C (GHz): 2.61928, 1.54813, 1.20472
Dipole moment mu (Debye): 0.6044
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1110.037
Zero-point vibrational energy (Hartree): 0.183681
Internal energy at 0 K (Hartree): -424.203547
Internal energy at 298.15 K (Hartree): -424.1953
Enthalpy at 298.15 K (Hartree): -424.194356
Free energy at 298.15 K (Hartree): -424.23619
Heat capacity at 298.15 K (cal/mol K): 32.615
Atomization energy at 0 K (kcal/mol): -1972.7056908811
Atomization energy at 298.15 K (kcal/mol): -1986.194624345
Atomization enthalpy at 298.15 K (kcal/mol): -1998.0495243731
Atomization free energy at 298.15 K (kcal/mol): -1830.3075835471