Molecule SMILES: COC1COC2C(C)C12
Rotational constants A, B, C (GHz): 2.53807, 1.43582, 1.18484
Dipole moment mu (Debye): 1.79
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1157.8752
Zero-point vibrational energy (Hartree): 0.182235
Internal energy at 0 K (Hartree): -424.198268
Internal energy at 298.15 K (Hartree): -424.189198
Enthalpy at 298.15 K (Hartree): -424.188254
Free energy at 298.15 K (Hartree): -424.232201
Heat capacity at 298.15 K (cal/mol K): 33.7
Atomization energy at 0 K (kcal/mol): -1969.39307087
Atomization energy at 298.15 K (kcal/mol): -1982.365564427
Atomization enthalpy at 298.15 K (kcal/mol): -1994.220464455
Atomization free energy at 298.15 K (kcal/mol): -1827.804450146