Molecule SMILES: CC(C)(C)CC(O)CO
Rotational constants A, B, C (GHz): 3.00139, 0.80584, 0.75913
Dipole moment mu (Debye): 2.3416
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1661.2006
Zero-point vibrational energy (Hartree): 0.226049
Internal energy at 0 K (Hartree): -426.6326
Internal energy at 298.15 K (Hartree): -426.621197
Enthalpy at 298.15 K (Hartree): -426.620253
Free energy at 298.15 K (Hartree): -426.669045
Heat capacity at 298.15 K (cal/mol K): 42.973
Atomization energy at 0 K (kcal/mol): -2241.2550700301
Atomization energy at 298.15 K (kcal/mol): -2256.3177960661
Atomization enthalpy at 298.15 K (kcal/mol): -2270.544680114
Atomization free energy at 298.15 K (kcal/mol): -2074.5008283701