Molecule SMILES: CC(C)OCC1(C)CO1
Rotational constants A, B, C (GHz): 2.79274, 0.96446, 0.89206
Dipole moment mu (Debye): 1.2427
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1478.3151
Zero-point vibrational energy (Hartree): 0.202245
Internal energy at 0 K (Hartree): -425.409577
Internal energy at 298.15 K (Hartree): -425.398795
Enthalpy at 298.15 K (Hartree): -425.39785
Free energy at 298.15 K (Hartree): -425.446032
Heat capacity at 298.15 K (cal/mol K): 39.304
Atomization energy at 0 K (kcal/mol): -2101.6487502371
Atomization energy at 298.15 K (kcal/mol): -2115.324053874
Atomization enthalpy at 298.15 K (kcal/mol): -2128.364318403
Atomization free energy at 298.15 K (kcal/mol): -1948.271745439