Molecule SMILES: CC1OC(C)C11CCO1
Rotational constants A, B, C (GHz): 2.07447, 1.62407, 1.17623
Dipole moment mu (Debye): 2.2269
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1165.244
Zero-point vibrational energy (Hartree): 0.18101
Internal energy at 0 K (Hartree): -424.202441
Internal energy at 298.15 K (Hartree): -424.193178
Enthalpy at 298.15 K (Hartree): -424.192234
Free energy at 298.15 K (Hartree): -424.236694
Heat capacity at 298.15 K (cal/mol K): 34.482
Atomization energy at 0 K (kcal/mol): -1972.0116659271
Atomization energy at 298.15 K (kcal/mol): -1984.863050247
Atomization enthalpy at 298.15 K (kcal/mol): -1996.717950275
Atomization free energy at 298.15 K (kcal/mol): -1830.623848083