Molecule SMILES: CC(C)(CO)C(C)(C)O
Rotational constants A, B, C (GHz): 2.22049, 1.18047, 1.152
Dipole moment mu (Debye): 2.5705
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1297.5653
Zero-point vibrational energy (Hartree): 0.224661
Internal energy at 0 K (Hartree): -426.626669
Internal energy at 298.15 K (Hartree): -426.614802
Enthalpy at 298.15 K (Hartree): -426.613858
Free energy at 298.15 K (Hartree): -426.662591
Heat capacity at 298.15 K (cal/mol K): 45.013
Atomization energy at 0 K (kcal/mol): -2237.5333141511
Atomization energy at 298.15 K (kcal/mol): -2252.304876011
Atomization enthalpy at 298.15 K (kcal/mol): -2266.531760059
Atomization free energy at 298.15 K (kcal/mol): -2070.450885284