Molecule SMILES: COC1CC(C)(C)CO1
Rotational constants A, B, C (GHz): 3.37223, 1.02899, 0.98099
Dipole moment mu (Debye): 0.6203
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 1369.4995
Zero-point vibrational energy (Hartree): 0.20487
Internal energy at 0 K (Hartree): -425.441166
Internal energy at 298.15 K (Hartree): -425.431258
Enthalpy at 298.15 K (Hartree): -425.430314
Free energy at 298.15 K (Hartree): -425.476033
Heat capacity at 298.15 K (cal/mol K): 37.145
Atomization energy at 0 K (kcal/mol): -2121.4711320381
Atomization energy at 298.15 K (kcal/mol): -2135.6948785411
Atomization enthalpy at 298.15 K (kcal/mol): -2148.735770579
Atomization free energy at 298.15 K (kcal/mol): -1967.097642948