Molecule SMILES: CC12OC1C1(C)COC21
Rotational constants A, B, C (GHz): 2.7374, 1.56544, 1.36363
Dipole moment mu (Debye): 2.8858
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1046.8637
Zero-point vibrational energy (Hartree): 0.157555
Internal energy at 0 K (Hartree): -422.964356
Internal energy at 298.15 K (Hartree): -422.956065
Enthalpy at 298.15 K (Hartree): -422.955121
Free energy at 298.15 K (Hartree): -422.996671
Heat capacity at 298.15 K (cal/mol K): 32.271
Atomization energy at 0 K (kcal/mol): -1822.9538055761
Atomization energy at 298.15 K (kcal/mol): -1834.6380231561
Atomization enthalpy at 298.15 K (kcal/mol): -1845.306931174
Atomization free energy at 298.15 K (kcal/mol): -1693.7208370621