Molecule SMILES: CCC(C)(CC)CO
Rotational constants A, B, C (GHz): 2.35945, 1.56594, 1.2321
Dipole moment mu (Debye): 1.3198
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1155.6775
Zero-point vibrational energy (Hartree): 0.221202
Internal energy at 0 K (Hartree): -351.411872
Internal energy at 298.15 K (Hartree): -351.40113
Enthalpy at 298.15 K (Hartree): -351.400186
Free energy at 298.15 K (Hartree): -351.447047
Heat capacity at 298.15 K (cal/mol K): 39.51
Atomization energy at 0 K (kcal/mol): -2143.2701671891
Atomization energy at 298.15 K (kcal/mol): -2157.8591239301
Atomization enthalpy at 298.15 K (kcal/mol): -2171.493639482
Atomization free energy at 298.15 K (kcal/mol): -1985.1021311761