Molecule SMILES: COC(C)CC(C)(C)O
Rotational constants A, B, C (GHz): 2.46579, 1.02461, 0.88543
Dipole moment mu (Debye): 2.9602
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1500.1009
Zero-point vibrational energy (Hartree): 0.225189
Internal energy at 0 K (Hartree): -426.633247
Internal energy at 298.15 K (Hartree): -426.62163
Enthalpy at 298.15 K (Hartree): -426.620686
Free energy at 298.15 K (Hartree): -426.669832
Heat capacity at 298.15 K (cal/mol K): 43.033
Atomization energy at 0 K (kcal/mol): -2241.6610683531
Atomization energy at 298.15 K (kcal/mol): -2256.5895074631
Atomization enthalpy at 298.15 K (kcal/mol): -2270.816391511
Atomization free energy at 298.15 K (kcal/mol): -2074.994677953