Molecule SMILES: CC(C)(C(C)(C)OC)O
Rotational constants A, B, C (GHz): 2.17861, 1.27463, 1.22154
Dipole moment mu (Debye): 2.2575
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1268.3649
Zero-point vibrational energy (Hartree): 0.224392
Internal energy at 0 K (Hartree): -426.630029
Internal energy at 298.15 K (Hartree): -426.618361
Enthalpy at 298.15 K (Hartree): -426.617417
Free energy at 298.15 K (Hartree): -426.665834
Heat capacity at 298.15 K (cal/mol K): 44.361
Atomization energy at 0 K (kcal/mol): -2239.6417443911
Atomization energy at 298.15 K (kcal/mol): -2254.538180542
Atomization enthalpy at 298.15 K (kcal/mol): -2268.76506459
Atomization free energy at 298.15 K (kcal/mol): -2072.4858969711