Molecule SMILES: COC(C)(C)C(C)O
Rotational constants A, B, C (GHz): 2.83479, 1.5375, 1.31594
Dipole moment mu (Debye): 1.5739
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1078.58
Zero-point vibrational energy (Hartree): 0.196326
Internal energy at 0 K (Hartree): -387.337166
Internal energy at 298.15 K (Hartree): -387.326579
Enthalpy at 298.15 K (Hartree): -387.325635
Free energy at 298.15 K (Hartree): -387.371861
Heat capacity at 298.15 K (cal/mol K): 38.854
Atomization energy at 0 K (kcal/mol): -1960.0582469861
Atomization energy at 298.15 K (kcal/mol): -1972.966734625
Atomization enthalpy at 298.15 K (kcal/mol): -1985.415258167
Atomization free energy at 298.15 K (kcal/mol): -1814.703944753