Molecule SMILES: COC(C)C(C)(C)O
Rotational constants A, B, C (GHz): 2.81331, 1.48725, 1.27589
Dipole moment mu (Debye): 1.4421
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1105.794
Zero-point vibrational energy (Hartree): 0.196123
Internal energy at 0 K (Hartree): -387.340088
Internal energy at 298.15 K (Hartree): -387.32946
Enthalpy at 298.15 K (Hartree): -387.328516
Free energy at 298.15 K (Hartree): -387.375026
Heat capacity at 298.15 K (cal/mol K): 38.815
Atomization energy at 0 K (kcal/mol): -1961.891828284
Atomization energy at 298.15 K (kcal/mol): -1974.774588054
Atomization enthalpy at 298.15 K (kcal/mol): -1987.223111596
Atomization free energy at 298.15 K (kcal/mol): -1816.690010738