Molecule SMILES: COC12C(C)C1C1OC21
Rotational constants A, B, C (GHz): 2.44384, 1.53353, 1.24354
Dipole moment mu (Debye): 1.0552
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1100.3807
Zero-point vibrational energy (Hartree): 0.156689
Internal energy at 0 K (Hartree): -422.924315
Internal energy at 298.15 K (Hartree): -422.91546
Enthalpy at 298.15 K (Hartree): -422.914515
Free energy at 298.15 K (Hartree): -422.957807
Heat capacity at 298.15 K (cal/mol K): 33.225
Atomization energy at 0 K (kcal/mol): -1797.827717707
Atomization energy at 298.15 K (kcal/mol): -1809.158020211
Atomization enthalpy at 298.15 K (kcal/mol): -1819.82630072
Atomization free energy at 298.15 K (kcal/mol): -1669.3333272861