Molecule SMILES: COC(C)C1(C)CCO1
Rotational constants A, B, C (GHz): 2.59049, 1.13725, 1.06368
Dipole moment mu (Debye): 1.3931
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1317.5713
Zero-point vibrational energy (Hartree): 0.203081
Internal energy at 0 K (Hartree): -425.407255
Internal energy at 298.15 K (Hartree): -425.396693
Enthalpy at 298.15 K (Hartree): -425.395749
Free energy at 298.15 K (Hartree): -425.44296
Heat capacity at 298.15 K (cal/mol K): 38.387
Atomization energy at 0 K (kcal/mol): -2100.1916743391
Atomization energy at 298.15 K (kcal/mol): -2114.0050299561
Atomization enthalpy at 298.15 K (kcal/mol): -2127.045921994
Atomization free energy at 298.15 K (kcal/mol): -1946.3440377911