Molecule SMILES: COC(C)C1CCOC1
Rotational constants A, B, C (GHz): 3.1857, 0.97893, 0.80185
Dipole moment mu (Debye): 1.9243
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1492.0533
Zero-point vibrational energy (Hartree): 0.205516
Internal energy at 0 K (Hartree): -425.423325
Internal energy at 298.15 K (Hartree): -425.413322
Enthalpy at 298.15 K (Hartree): -425.412378
Free energy at 298.15 K (Hartree): -425.459147
Heat capacity at 298.15 K (cal/mol K): 36.165
Atomization energy at 0 K (kcal/mol): -2110.275743969
Atomization energy at 298.15 K (kcal/mol): -2124.4398771171
Atomization enthalpy at 298.15 K (kcal/mol): -2137.480769155
Atomization free energy at 298.15 K (kcal/mol): -1956.501525974