Molecule SMILES: CCC(C)C(C)(C)O
Rotational constants A, B, C (GHz): 2.76569, 1.36867, 1.19329
Dipole moment mu (Debye): 1.2664
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1194.7435
Zero-point vibrational energy (Hartree): 0.220336
Internal energy at 0 K (Hartree): -351.421074
Internal energy at 298.15 K (Hartree): -351.410365
Enthalpy at 298.15 K (Hartree): -351.40942
Free energy at 298.15 K (Hartree): -351.455793
Heat capacity at 298.15 K (cal/mol K): 40.264
Atomization energy at 0 K (kcal/mol): -2149.044505007
Atomization energy at 298.15 K (kcal/mol): -2163.6541695451
Atomization enthalpy at 298.15 K (kcal/mol): -2177.288057588
Atomization free energy at 298.15 K (kcal/mol): -1990.5903248901